Regarding CISD calculation

1

Hello everyone,
I am Post-Doctoral fellow at IIT-Bombay. I need a small help. I don’t know so much about Psi4 calculation. Its new for me but I tried to learn it.
I run a job with 21 atom structure [its a Ferrocene D5h ]. When I calculating single point energy with CISD method for singlet [S=0] state, its running and competing the job but when I am running same calculation for triplet or quintet [S=1 or 2], my job is not completing.
I am using RHF in reference section of input file for singlet and ROHF for triplet state. Please help me in this issue. Herewith I am attaching my input file for triplet state.

#  Ferrocene
psi4_io.set_default_path('./')
memory 5120 mb

molecule Ferrocene{
0 3
C                  0.00000000    1.21532471   -1.68755264
C                  1.15584248    0.37555599   -1.68755264
C                  0.71434994   -0.98321834   -1.68755264
C                 -0.71434994   -0.98321834   -1.68755264
C                 -1.15584248    0.37555599   -1.68755264
H                  0.00000000    2.29540468   -1.66152818
H                  2.18305958    0.70931906   -1.66152818
H                  1.34920502   -1.85702140   -1.66152818
H                 -1.34920502   -1.85702140   -1.66152818
H                 -2.18305958    0.70931906   -1.66152818
C                 -0.71434994   -0.98321834    1.68755264
C                  0.71434994   -0.98321834    1.68755264
C                  1.15584248    0.37555599    1.68755264
C                  0.00000000    1.21532471    1.68755264
C                 -1.15584248    0.37555599    1.68755264
H                 -1.34920502   -1.85702140    1.66152818
H                  1.34920502   -1.85702140    1.66152818
H                  2.18305958    0.70931906    1.66152818
H                  0.00000000    2.29540468    1.66152818
H                 -2.18305958    0.70931906    1.66152818
Fe                 0.00000000   -0.00000000   -0.00000000  
    units angstrom
}

set globals {
    basis  6-31G*
    reference rohf
  freeze_core true
  dipmom      true
}

set scf d_convergence 10
set detci e_convergence 8

thisenergy = energy('CISD')

Thanks

2

It would be helpful what this exactly means. Crash? non-convergence of …? Perhaps you can attach the relevant output?

3

Thanks for quick reply.
I am attaching the output.dat file.
-----------------------------------------------------------------------
PSI4: An Open-Source Ab Initio Electronic Structure Package
PSI 4.0.0-beta5 Driver

J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93)

                     Additional Contributions by
A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
-----------------------------------------------------------------------

Process ID:  31498
PSI4DATADIR: /opt/apps/psi4.new/share/psi

Using LocalCommunicator (Number of processes = 1)

Memory level set to 256.000 MB

==> Input File <==

Ferrocene

psi4_io.set_default_path(’./’)
memory 5120 mb

molecule Ferrocene{
0 3
C 0.00000000 1.21532471 -1.68755264
C 1.15584248 0.37555599 -1.68755264
C 0.71434994 -0.98321834 -1.68755264
C -0.71434994 -0.98321834 -1.68755264
C -1.15584248 0.37555599 -1.68755264
H 0.00000000 2.29540468 -1.66152818
H 2.18305958 0.70931906 -1.66152818
H 1.34920502 -1.85702140 -1.66152818
H -1.34920502 -1.85702140 -1.66152818
H -2.18305958 0.70931906 -1.66152818
C -0.71434994 -0.98321834 1.68755264
C 0.71434994 -0.98321834 1.68755264
C 1.15584248 0.37555599 1.68755264
C 0.00000000 1.21532471 1.68755264
C -1.15584248 0.37555599 1.68755264
H -1.34920502 -1.85702140 1.66152818
H 1.34920502 -1.85702140 1.66152818
H 2.18305958 0.70931906 1.66152818
H 0.00000000 2.29540468 1.66152818
H -2.18305958 0.70931906 1.66152818
Fe 0.00000000 -0.00000000 -0.00000000
units angstrom
}

set globals {
basis 6-31G*
reference rohf
freeze_core true
dipmom true
}

set scf d_convergence 10
set detci e_convergence 8

thisenergy = energy(‘CISD’)

Memory set to 5.120 GiB by Python script.

*** tstart() called on node05.phy.iitb.ac.in
*** at Mon Jul 15 19:55:17 2019

     ---------------------------------------------------------
                               SCF
        by Justin Turney, Rob Parrish, and Andy Simmonett
                         ROHF Reference
                    1 Threads,   5120 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c2v
Full point group: C2v

Geometry (in Angstrom), charge = 0, multiplicity = 3:

   Center              X                  Y                   Z       
------------   -----------------  -----------------  -----------------
       C         -0.000000000000     1.687552640000     1.215324708710
       C          1.155842480000     1.687552640000     0.375555988710
       C          0.714349940000     1.687552640000    -0.983218341290
       C         -0.714349940000     1.687552640000    -0.983218341290
       C         -1.155842480000     1.687552640000     0.375555988710
       H         -0.000000000000     1.661528180000     2.295404678710
       H          2.183059580000     1.661528180000     0.709319058710
       H          1.349205020000     1.661528180000    -1.857021401290
       H         -1.349205020000     1.661528180000    -1.857021401290
       H         -2.183059580000     1.661528180000     0.709319058710
       C         -0.714349940000    -1.687552640000    -0.983218341290
       C          0.714349940000    -1.687552640000    -0.983218341290
       C          1.155842480000    -1.687552640000     0.375555988710
       C          0.000000000000    -1.687552640000     1.215324708710
       C         -1.155842480000    -1.687552640000     0.375555988710
       H         -1.349205020000    -1.661528180000    -1.857021401290
       H          1.349205020000    -1.661528180000    -1.857021401290
       H          2.183059580000    -1.661528180000     0.709319058710
       H          0.000000000000    -1.661528180000     2.295404678710
       H         -2.183059580000    -1.661528180000     0.709319058710
      FE         -0.000000000000     0.000000000000    -0.000000001290

Running in c2v symmetry.

Nuclear repulsion = 909.019210984051483

Charge = 0
Multiplicity = 3
Electrons = 96
Nalpha = 49
Nbeta = 47

==> Algorithm <==

SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-10
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: 6-31G*
Number of shells: 92
Number of basis function: 209
Number of Cartesian functions: 209
Spherical Harmonics?: false
Max angular momentum: 3

==> Pre-Iterations <==

Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A1        65      65       0       0       0       0
 A2        41      41       0       0       0       0
 B1        47      47       0       0       0       0
 B2        56      56       0       0       0       0

Total     209     209      49      47      47       2

Starting with a DF guess…

OEINTS: Wrapper to libmints.
by Justin Turney

Calculation information:
Number of atoms: 21
Number of AO shells: 92
Number of SO shells: 36
Number of primitives: 233
Number of atomic orbitals: 209
Number of basis functions: 209

  Number of irreps:                  4
  Number of functions per irrep: [  65   41   47   56 ]

  Overlap, kinetic, potential, dipole, and quadrupole integrals
    stored in file 35.

==> Integral Setup <==

!!!
sanity check failed! Gaussian94BasisSetParser::parser: Unable to find the basis set for FE in /opt/apps/psi4.new/share/psi/basis/cc-pvdz-jkfit.gbs
file: /opt/apps/psi4.0b5/src/lib/libmints/basisset_parser.cc
line: 36
Turning off DF and switching to PK method.
!!!
MINTS: Wrapper to libmints.
by Justin Turney

Calculation information:
Number of atoms: 21
Number of AO shells: 92
Number of SO shells: 36
Number of primitives: 233
Number of atomic orbitals: 209
Number of basis functions: 209

  Number of irreps:                  4
  Integral cutoff                 0.00e+00
  Number of functions per irrep: [  65   41   47   56 ]

  Overlap, kinetic, potential, dipole, and quadrupole integrals
    stored in file 35.

  Computing two-electron integrals...done
  Computed 60176814 non-zero two-electron integrals.
    Stored in file 33.

Batch   1 pq = [       0,    5730] index = [             0,16419315]

==> DiskJK: Disk-Based J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                  No
Memory (MB):              3662
Schwarz Cutoff:          1E-12

Minimum eigenvalue in the overlap matrix is 1.4071564316E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.

==> Iterations <==

                    Total Energy        Delta E     RMS |[F,P]|

Occupation by irrep:
         A1    A2    B1    B2 
DOCC [    15,    9,    9,   14 ]
SOCC [     1,    0,    1,    0 ]

@ROHF iter 1: -1331.09045577249844 -1.33109e+03 3.62498e-01
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 18, 7, 9, 13 ]
SOCC [ 1, 0, 1, 0 ]

@ROHF iter 2: -1470.88855228165858 -1.39798e+02 2.44552e-01 DIIS
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 17, 7, 10, 13 ]
SOCC [ 1, 1, 0, 0 ]

@ROHF iter 3: -1554.67569594694851 -8.37871e+01 2.59881e-01 DIIS
@ROHF iter 4: -1633.86012881144961 -7.91844e+01 1.21076e-01 DIIS
@ROHF iter 5: -1641.78830558811978 -7.92818e+00 8.11188e-02 DIIS
@ROHF iter 6: -1640.84720183892614 9.41104e-01 8.69887e-02 DIIS
@ROHF iter 7: -1643.03237337887504 -2.18517e+00 6.44726e-02 DIIS
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 17, 7, 10, 13 ]
SOCC [ 2, 0, 0, 0 ]

@ROHF iter 8: -1644.91334299376422 -1.88097e+00 3.73746e-02 DIIS
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 17, 7, 10, 13 ]
SOCC [ 1, 1, 0, 0 ]

@ROHF iter 9: -1645.85895964962629 -9.45617e-01 2.48315e-02 DIIS
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 17, 7, 10, 13 ]
SOCC [ 2, 0, 0, 0 ]

@ROHF iter 10: -1645.83379191243648 2.51677e-02 2.50404e-02 DIIS
@ROHF iter 11: -1646.23142230049598 -3.97630e-01 1.09129e-02 DIIS
@ROHF iter 12: -1646.32593030913949 -9.45080e-02 9.35919e-03 DIIS
@ROHF iter 13: -1646.38594929257260 -6.00190e-02 7.40027e-03 DIIS
@ROHF iter 14: -1646.40132871465221 -1.53794e-02 6.23979e-03 DIIS
@ROHF iter 15: -1646.41512576189371 -1.37970e-02 5.47406e-03 DIIS
@ROHF iter 16: -1646.41776227670925 -2.63651e-03 5.32225e-03 DIIS
@ROHF iter 17: -1646.41994065011158 -2.17837e-03 5.19555e-03 DIIS
@ROHF iter 18: -1646.42454027933491 -4.59963e-03 4.83893e-03 DIIS
@ROHF iter 19: -1646.42862957870193 -4.08930e-03 4.45897e-03 DIIS
@ROHF iter 20: -1646.44381659686360 -1.51870e-02 1.40353e-03 DIIS
@ROHF iter 21: -1646.44847237822387 -4.65578e-03 2.27259e-04 DIIS
@ROHF iter 22: -1646.44871763856554 -2.45260e-04 1.39062e-04 DIIS
@ROHF iter 23: -1646.44876970344922 -5.20649e-05 6.71553e-05 DIIS
@ROHF iter 24: -1646.44878892680799 -1.92234e-05 3.49606e-05 DIIS
@ROHF iter 25: -1646.44880354753604 -1.46207e-05 1.73667e-05 DIIS
@ROHF iter 26: -1646.44881296206495 -9.41453e-06 1.41130e-05 DIIS
@ROHF iter 27: -1646.44881916263284 -6.20057e-06 1.06195e-05 DIIS
@ROHF iter 28: -1646.44882299897790 -3.83635e-06 5.78513e-06 DIIS
@ROHF iter 29: -1646.44882457709718 -1.57812e-06 4.98456e-06 DIIS
@ROHF iter 30: -1646.44882563735291 -1.06026e-06 1.80037e-06 DIIS
@ROHF iter 31: -1646.44882572756023 -9.02073e-08 7.16901e-07 DIIS
@ROHF iter 32: -1646.44882574505391 -1.74937e-08 4.18740e-07 DIIS
@ROHF iter 33: -1646.44882575106385 -6.00994e-09 1.55360e-07 DIIS
@ROHF iter 34: -1646.44882575240990 -1.34605e-09 1.12457e-07 DIIS
@ROHF iter 35: -1646.44882575315978 -7.49878e-10 7.82299e-08 DIIS
@ROHF iter 36: -1646.44882575373822 -5.78439e-10 5.09022e-08 DIIS
@ROHF iter 37: -1646.44882575387101 -1.32786e-10 2.06221e-08 DIIS
@ROHF iter 38: -1646.44882575389738 -2.63753e-11 1.52972e-08 DIIS
@ROHF iter 39: -1646.44882575389784 -4.54747e-13 6.53876e-09 DIIS
@ROHF iter 40: -1646.44882575389829 -4.54747e-13 3.13284e-09 DIIS
@ROHF iter 41: -1646.44882575389693 1.36424e-12 1.82776e-09 DIIS
@ROHF iter 42: -1646.44882575390102 -4.09273e-12 8.53230e-10 DIIS
@ROHF iter 43: -1646.44882575390147 -4.54747e-13 3.20632e-10 DIIS
@ROHF iter 44: -1646.44882575390102 4.54747e-13 2.01122e-10 DIIS
@ROHF iter 45: -1646.44882575389965 1.36424e-12 9.55372e-11 DIIS

==> Post-Iterations <==

Orbital Energies (a.u.)
-----------------------

Doubly Occupied:                                                      

   1A1  -261.464488     2A1   -32.056180     1B2   -27.542553  
   3A1   -27.533788     1B1   -27.533644     4A1   -11.279585  
   2B2   -11.279575     1A2   -11.278566     2B1   -11.278565  
   3B2   -11.267613     5A1   -11.267612     3B1   -11.267583  
   2A2   -11.267574     6A1   -11.257078     4B2   -11.257074  
   7A1    -4.239082     5B2    -2.827284     4B1    -2.808273  
   8A1    -2.808182     9A1    -1.230010     6B2    -1.208849  
   3A2    -1.004378     7B2    -1.002502     5B1    -1.002490  
  10A1    -1.000432     6B1    -0.785941    11A1    -0.772819  
   4A2    -0.770734    12A1    -0.766354     8B2    -0.763708  
   9B2    -0.735486    13A1    -0.624744     7B1    -0.606566  
   5A2    -0.597879    10B2    -0.595572    14A1    -0.590014  
   8B1    -0.588956    15A1    -0.585040    16A1    -0.556552  
   6A2    -0.554767    11B2    -0.552678     9B1    -0.547990  
  12B2    -0.529686     7A2    -0.402887    13B2    -0.402162  
  10B1    -0.373959    17A1    -0.369998  

Singly Occupied:                                                      

  18A1    -0.207189    19A1     0.085067  

Virtual:                                                              

  20A1     0.124112    11B1     0.131167    14B2     0.137710  
   8A2     0.140676    15B2     0.161698    12B1     0.166296  
  21A1     0.190149     9A2     0.198128    16B2     0.214816  
  22A1     0.263383    17B2     0.271090    13B1     0.271704  
  23A1     0.292536    10A2     0.302783    18B2     0.313337  
  11A2     0.322924    19B2     0.343002    14B1     0.343102  
  24A1     0.348005    12A2     0.393692    20B2     0.393910  
  15B1     0.411352    25A1     0.414173    26A1     0.428586  
  27A1     0.461615    16B1     0.473066    21B2     0.495220  
  13A2     0.504764    17B1     0.576356    28A1     0.580700  
  18B1     0.614315    14A2     0.629792    29A1     0.701985  
  19B1     0.758693    30A1     0.766830    20B1     0.768156  
  31A1     0.770014    15A2     0.782562    22B2     0.783655  
  23B2     0.790751    16A2     0.800496    24B2     0.803761  
  21B1     0.840675    32A1     0.853151    33A1     0.858099  
  25B2     0.966293    17A2     0.966805    26B2     0.971777  
  18A2     0.984590    22B1     0.992529    27B2     0.993154  
  34A1     0.993214    35A1     1.038130    23B1     1.054974  
  19A2     1.066918    28B2     1.068007    36A1     1.071442  
  29B2     1.074677    20A2     1.100334    24B1     1.106310  
  30B2     1.115640    25B1     1.123142    37A1     1.124128  
  21A2     1.132196    38A1     1.208941    31B2     1.226692  
  26B1     1.249192    39A1     1.260681    32B2     1.262000  
  22A2     1.268002    33B2     1.274201    27B1     1.277082  
  40A1     1.280642    23A2     1.457165    34B2     1.470535  
  24A2     1.488379    35B2     1.490098    41A1     1.517871  
  28B1     1.520361    42A1     1.527906    29B1     1.551945  
  43A1     1.553196    36B2     1.586816    25A2     1.587497  
  30B1     1.599703    44A1     1.607155    26A2     1.633931  
  37B2     1.634620    45A1     1.715872    27A2     1.740479  
  38B2     1.747274    39B2     1.896835    31B1     1.910515  
  46A1     1.913082    47A1     2.077234    32B1     2.077672  
  48A1     2.093859    40B2     2.093963    33B1     2.108013  
  49A1     2.109124    50A1     2.216298    41B2     2.220509  
  28A2     2.229273    34B1     2.267580    51A1     2.277299  
  35B1     2.307907    52A1     2.309996    29A2     2.313107  
  42B2     2.314802    43B2     2.365130    30A2     2.365372  
  31A2     2.402728    44B2     2.409494    36B1     2.473018  
  53A1     2.473457    54A1     2.526244    37B1     2.526731  
  32A2     2.557596    45B2     2.558066    46B2     2.586003  
  47B2     2.641154    38B1     2.660104    55A1     2.660609  
  56A1     2.722773    39B1     2.757703    57A1     2.769730  
  40B1     2.778964    33A2     2.779118    41B1     2.869452  
  58A1     2.877686    34A2     2.929294    48B2     2.929954  
  35A2     2.945612    49B2     2.953372    59A1     2.957559  
  42B1     2.957953    50B2     3.022753    36A2     3.022878  
  37A2     3.061608    51B2     3.068756    43B1     3.233823  
  60A1     3.245515    44B1     3.258020    61A1     3.259112  
  38A2     3.263645    45B1     3.274512    52B2     3.275309  
  39A2     3.292881    53B2     4.650723    40A2     4.682327  
  54B2     4.686041    62A1     4.739859    46B1     4.820492  
  63A1     4.832174    41A2     4.948515    55B2     4.960130  
  47B1     5.056654    64A1     5.058752    56B2     5.948839  
  65A1    21.167048  

Final Occupation by Irrep:
         A1    A2    B1    B2 
DOCC [    17,    7,   10,   13 ]
SOCC [     2,    0,    0,    0 ]

Energy converged.

@ROHF Final Energy: -1646.44882575389965

=> Energetics <=

Nuclear Repulsion Energy =            909.0192109840514831
One-Electron Energy =               -4068.1860322474667555
Two-Electron Energy =                1512.7179955095155037
DFT Exchange-Correlation Energy =       0.0000000000000000
Empirical Dispersion Energy =           0.0000000000000000
Total Energy =                      -1646.4488257538998823

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==

Properties computed using the SCF density density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0000 Y: -0.0000 Z: -0.0000

Electronic Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: -2.6481

Dipole Moment: (a.u.)
X: -0.0000 Y: -0.0000 Z: -2.6481 Total: 2.6481

Dipole Moment: (Debye)
X: -0.0000 Y: -0.0000 Z: -6.7309 Total: 6.7309

Saving occupied orbitals to File 180.

*** tstop() called on node05.phy.iitb.ac.in at Mon Jul 15 19:55:47 2019
Module time:
user time = 24.36 seconds = 0.41 minutes
system time = 5.23 seconds = 0.09 minutes
total time = 30 seconds = 0.50 minutes
Total time:
user time = 24.36 seconds = 0.41 minutes
system time = 5.23 seconds = 0.09 minutes
total time = 30 seconds = 0.50 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Mon Jul 15 19:55:47 2019

**************************************************
* TRANSQT2: Program to transform integrals from  *
*           the SO basis to the MO basis.        *
*                                                *
*            Daniel, David, & Justin             *
**************************************************


Input parameters:
-----------------
Wave function   =	DETCI
Backtransform   =	No
Print Level     =	1
Print TEIs      =	No
Reference wfn   =	ROHF
Derivative      =	None
Delete TEI File =	Yes
Memory (Mbytes) =	5120.0
Cache Level     =	2
Cache Type      =	LRU
Chkpt Parameters:
--------------------
Number of irreps     = 4
Number of SOs        = 209
Number of MOs        = 209
Number of active MOs = 190

Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
-----	-----	------	------	------	------	------
 A1	   65	    8	    9	    2	    46	    0
 A2	   41	    2	    5	    0	    34	    0
 B1	   47	    4	    6	    0	    37	    0
 B2	   56	    5	    8	    0	    43	    0

Nuclear Rep. energy (chkpt) =    909.01921098405148
SCF energy          (chkpt) =  -1646.44882575389965

Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -2142.167596220886935
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.

*** tstop() called on node05.phy.iitb.ac.in at Mon Jul 15 19:56:44 2019
Module time:
user time = 46.90 seconds = 0.78 minutes
system time = 5.10 seconds = 0.08 minutes
total time = 57 seconds = 0.95 minutes
Total time:
user time = 71.26 seconds = 1.19 minutes
system time = 10.33 seconds = 0.17 minutes
total time = 87 seconds = 1.45 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Mon Jul 15 19:56:44 2019

                   D E T C I  

               C. David Sherrill
               Matt L. Leininger
                 18 June 1999

PARAMETERS:
EX LEVEL = 2 H0 BLOCKSIZE = 400
VAL EX LEVEL = 0 H0 GUESS SIZE= 400
H0COUPLINGSIZE= 0 H0 COUPLING = no
NUM PRINT = 20
MAXITER = 12 FREEZE CORE = yes
NUM ROOTS = 1 ICORE = 1
PRINT = 1 FCI = no
R CONV = 1.00e-04 MIXED = yes
E CONV = 1.00e-08 MIXED4 = yes
OEI FILE = 35 R4S = no
REPL OTF = no
TEI FILE = 72 DIAG METHOD = SEM
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
S = 1.0000 Ms0 = no
MAX NUM VECS = 13
RESTART = no
GUESS VECTOR = H0BLOCK OPENTYPE = HIGHSPIN
REF SYM = auto
COLLAPSE SIZE = 1 HD AVG = EVANGELISTI
LSE = no LSE ITER = 0
HD OTF = yes NO DFILE = no
MPN = no MPN SCHMIDT = no
ZAPTN = no MPN WIGNER = no
PERT Z = 1.0000 FOLLOW ROOT = 0
NUM THREADS = 1
VECS WRITE = no NUM VECS WRITE = 0
FILTER GUESS = no SF RESTRICT = no
OPDM = yes TRANS DENSITY= no

FILES = 50 51 52 53

EX ALLOW = 1 1
STATE AVERAGE = 1(1.00)
STATE AVERAGE = 1(1.00)

ORBITALS:
NMO = 209 NUM ALP = 49
ORBS IN CI = 190 NUM ALP EXPL = 30
FROZEN CORE = 19 NUM BET = 47
RESTR CORE = 0 NUM BET EXPL = 28
IOPEN = yes
RAS1 LVL = 29 A RAS3 MAX = 2
RAS1 MIN = 94 B RAS3 MAX = 2
A RAS1 LVL = 29 RAS4 LVL = 190
A RAS1 MIN = 47 A RAS4 MAX = 0
A RAS1 MAX = 49 B RAS4 MAX = 0
B RAS1 LVL = 29 RAS4 MAX = 0
B RAS1 MIN = 45 A RAS34 MAX = 2
B RAS1 MAX = 47 B RAS34 MAX = 2
RAS3 LVL = 30 RAS34 MAX = 2
RAS3 MAX = 2

DOCC = 17 7 10 13
SOCC = 2 0 0 0
FROZEN DOCC = 8 2 4 5
FROZEN UOCC = 0 0 0 0
RAS 1 = 11 5 6 8
RAS 2 = 0 0 0 0
RAS 3 = 46 34 37 43
RAS 4 = 0 0 0 0

4

My job is not completing means, its not converged. I heard that after finishing the job, you will get only five files like input.dat, output.dat, nohup.out, psi4.sh or psi.timer.dat. But in my case I am receiving all temporary files also which must be clean after completion the job.

5

First, I recommend you update your version of Psi4. What you are using is at least two years old, probably closer to seven years old, and your problem may be fixed in a newer version. See https://admiring-tesla-08529a.netlify.com/installs/v132/ for help getting a newer version of Psi.

As for your report, I reran your input file with a newer version of Psi4. The computation fails after printing “Setting up CI strings” with absolutely no information: no error message in the output file, nothing printed to stderr, nothing printed. I even tried with 30 GB memory on serial. For CISD with 190 active orbitals and C2v symmetry, that should be more than enough. So this likely isn’t a memory issue… I’ll try to get in touch with one of the programmers who have worked with the CI code before.

6

Hi all,

The DETCI module was written to perform full CI and near-full-CI computations. It can technically do CISD computations, but only on very small systems. It will run out of memory and crash if it has very many orbitals (like ~200 in this case).

The reason for this is that, to make the full CI as fast as possible, lots and lots of metadata is stored in memory for each alpha and beta string in the CI. This is acceptable for full CI, because the number of alpha and beta strings is roughly the square root of the number of determinants. But for CISD, the number of strings is roughly proportional to the number of determinants. And the metadata size itself is also proportional to the number of orbitals (times the number of electrons). So, while the algorithm works just fine for full CI, it really isn’t appropriate for CISD.

I think Eugene DePrince implemented CISD for closed shell as part of his fnocc module, but unfortunately that only works for closed-shell molecules. DETCI is the fall-back for open-shell CISD, but just can’t handle problems as large as this.

Best,
David

1 Like
7

Dear Professor Sherrill,
Thank you very much for your kind reply. I am a Ph.D. student from the same group of IIT Bombay. Recently, we have published an article in J. Phy. Chem. A. (https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06054) where I have used the PSI4 code extensively.
I was relaxing the Si3H8 molecule by employing CCSD(T) method and cc-pVTZ basis set. But the job is getting trancated in two versions of the PSI4 in two ways. The new version [J. Chem. Theory Comput. 13(7) pp 3185–3197 (2017).] was not running for long time, but in the older version [WIREs Comput. Mol. Sci., (2011)], the job was running for couple of days before getting trancated due to the memory. Frist I am providing the output of new version then the last porsion of the output from older version will be provided:

**** INPUT File *****

Si3H8/ccsd(T) cc-pvtz

psi4_io.set_default_path(’./’)
memory 4096 mb

molecule Si3H8{
Si -0.00006300 -0.90858700 -0.00002100
Si 1.99227100 0.42787700 -0.00000900
Si -1.99223300 0.42792900 -0.00000500
H -0.00010800 -1.78839400 1.20346200
H 0.00004600 -1.78865100 -1.20328300
H -3.20319200 -0.43552500 0.00005900
H -2.02541300 1.29675300 1.20733900
H -2.02554900 1.29679100 -1.20731400
H 2.02527100 1.29708500 1.20703800
H 3.20324200 -0.43551300 0.00073800
H 2.02604200 1.29638100 -1.20755300

units angstrom
}

set {

basis cc-pvtz
reference rhf

}

optimize(‘ccsd(T)’)

** OUTPUT - From New version of PSI4 **

-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.3.2 release

                     Git: Rev {HEAD} ecbda83 


R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)


                     Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz

-----------------------------------------------------------------------


Psi4 started on: Thursday, 19 September 2019 10:53AM

Process ID: 3782
Host:       ppn2
PSIDATADIR: /home/shuklagroup/pritamb/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==

Si3H8/ccsd(T) cc-pvtz

psi4_io.set_default_path(’./’)
memory 4096 mb

molecule Si3H8{
Si -0.00006300 -0.90858700 -0.00002100
Si 1.99227100 0.42787700 -0.00000900
Si -1.99223300 0.42792900 -0.00000500
H -0.00010800 -1.78839400 1.20346200
H 0.00004600 -1.78865100 -1.20328300
H -3.20319200 -0.43552500 0.00005900
H -2.02541300 1.29675300 1.20733900
H -2.02554900 1.29679100 -1.20731400
H 2.02527100 1.29708500 1.20703800
H 3.20324200 -0.43551300 0.00073800
H 2.02604200 1.29638100 -1.20755300

units angstrom
}

set {

basis cc-pvtz
reference rhf

}

optimize(‘ccsd(T)’)

Memory set to 3.815 GiB by Python driver.
gradient() will perform analytic gradient computation.

*** tstart() called on ppn2
*** at Thu Sep 19 10:53:21 2019

=> Loading Basis Set <=

Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3  entry SI         line   625 file /home/shuklagroup/pritamb/psi4conda/share/psi4/basis/cc-pvtz.gbs 
atoms 4-11 entry H          line    23 file /home/shuklagroup/pritamb/psi4conda/share/psi4/basis/cc-pvtz.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                    1 Threads,   3906 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     SI          -0.000059110911    -0.900630546689    -0.000015680167    27.976926534650
     SI           1.992274889089     0.435833453311    -0.000003680167    27.976926534650
     SI          -1.992229110911     0.435885453311     0.000000319833    27.976926534650
     H           -0.000104110911    -1.780437546689     1.203467319833     1.007825032230
     H            0.000049889089    -1.780694546689    -1.203277680167     1.007825032230
     H           -3.203188110911    -0.427568546689     0.000064319833     1.007825032230
     H           -2.025409110911     1.304709453311     1.207344319833     1.007825032230
     H           -2.025545110911     1.304747453311    -1.207308680167     1.007825032230
     H            2.025274889089     1.305041453311     1.207043319833     1.007825032230
     H            3.203245889089    -0.427556546689     0.000743319833     1.007825032230
     H            2.026045889089     1.304337453311    -1.207547680167     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.30244 B = 0.06288 C = 0.05505 [cm^-1]
Rotational constants: A = 9066.88479 B = 1885.02892 C = 1650.21362 [MHz]
Nuclear repulsion = 189.128913814701860

Charge = 0
Multiplicity = 1
Electrons = 50
Nalpha = 25
Nbeta = 25

==> Algorithm <==

SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 84
Number of basis function: 214
Number of Cartesian functions: 237
Spherical Harmonics?: true
Max angular momentum: 3

==> Pre-Iterations <==

Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        214     214       0       0       0       0

Total     214     214      25      25      25       0

==> Integral Setup <==

Using integral reordering PK algorithm.
Sizing the integral batches needed.
Building batch lookup table.
Calculation information:
Number of atoms: 11
Number of AO shells: 84
Number of primitives: 244
Number of atomic orbitals: 237
Number of basis functions: 214

  Integral cutoff                 1.00e-12
  Number of threads:                 1

Batch   1 pq = [       0,   23005] index = [             0,264626515] size =    264626515

Task number: 4
Buffer size: 86400000
Buffer per thread: 2
We computed 5729851 shell quartets total.
Whereas there are 6374235 unique shell quartets.

==> DiskJK: Disk-Based J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                  No
Memory [MiB]:             2929
Schwarz Cutoff:          1E-12

OpenMP threads:              1

Minimum eigenvalue in the overlap matrix is 1.6881064277E-03.
Using Symmetric Orthogonalization.

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

==> Iterations <==

                    Total Energy        Delta E     RMS |[F,P]|

@RHF iter SAD: -870.59466641697395 -8.70595e+02 0.00000e+00
@RHF iter 1: -871.41280335717738 -8.18137e-01 1.16186e-03 DIIS
@RHF iter 2: -871.47323957323488 -6.04362e-02 3.64252e-04 DIIS
@RHF iter 3: -871.48065912538095 -7.41955e-03 1.24586e-04 DIIS
@RHF iter 4: -871.48206197877437 -1.40285e-03 1.62337e-05 DIIS
@RHF iter 5: -871.48208442848386 -2.24497e-05 3.86353e-06 DIIS
@RHF iter 6: -871.48208546805461 -1.03957e-06 8.30458e-07 DIIS
@RHF iter 7: -871.48208552873166 -6.06771e-08 1.66851e-07 DIIS
@RHF iter 8: -871.48208553130917 -2.57751e-09 4.20707e-08 DIIS
@RHF iter 9: -871.48208553147640 -1.67233e-10 8.15877e-09 DIIS
@RHF iter 10: -871.48208553148243 -6.02540e-12 1.65020e-09 DIIS
@RHF iter 11: -871.48208553148356 -1.13687e-12 3.34833e-10 DIIS
@RHF iter 12: -871.48208553148356 0.00000e+00 6.55885e-11 DIIS
Energy and wave function converged.

==> Post-Iterations <==

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -68.778968     2A    -68.778959     3A    -68.777373  
   4A     -6.127640     5A     -6.127630     6A     -6.126018  
   7A     -4.233593     8A     -4.233584     9A     -4.233576  
  10A     -4.233566    11A     -4.233516    12A     -4.233487  
  13A     -4.231941    14A     -4.231801    15A     -4.231675  
  16A     -0.763437    17A     -0.715841    18A     -0.655362  
  19A     -0.505146    20A     -0.492860    21A     -0.485368  
  22A     -0.484400    23A     -0.469852    24A     -0.419130  
  25A     -0.380424  

Virtual:                                                              

  26A      0.109172    27A      0.121189    28A      0.126034  
  29A      0.127429    30A      0.142931    31A      0.151001  
  32A      0.181961    33A      0.183351    34A      0.183507  
  35A      0.205982    36A      0.264982    37A      0.265739  
  38A      0.279138    39A      0.291012    40A      0.309786  
  41A      0.312535    42A      0.319358    43A      0.320874  
  44A      0.330409    45A      0.356252    46A      0.374597  
  47A      0.412718    48A      0.424787    49A      0.440735  
  50A      0.449616    51A      0.467514    52A      0.483203  
  53A      0.495711    54A      0.497899    55A      0.503015  
  56A      0.511395    57A      0.514587    58A      0.522788  
  59A      0.563415    60A      0.575522    61A      0.622507  
  62A      0.634005    63A      0.653908    64A      0.679953  
  65A      0.756285    66A      0.782091    67A      0.784481  
  68A      0.842205    69A      0.845448    70A      0.848355  
  71A      0.869331    72A      0.873130    73A      0.948287  
  74A      0.956172    75A      0.957522    76A      0.976960  
  77A      0.981169    78A      1.021924    79A      1.031042  
  80A      1.033172    81A      1.043518    82A      1.118299  
  83A      1.124732    84A      1.147561    85A      1.153271  
  86A      1.174092    87A      1.179413    88A      1.213062  
  89A      1.243330    90A      1.254891    91A      1.256830  
  92A      1.261454    93A      1.278846    94A      1.306264  
  95A      1.307928    96A      1.328887    97A      1.338599  
  98A      1.340223    99A      1.344664   100A      1.387439  
 101A      1.407718   102A      1.428545   103A      1.453809  
 104A      1.477312   105A      1.495787   106A      1.505016  
 107A      1.506949   108A      1.544018   109A      1.549631  
 110A      1.569560   111A      1.572151   112A      1.573279  
 113A      1.596820   114A      1.634464   115A      1.659662  
 116A      1.671067   117A      1.690774   118A      1.696683  
 119A      1.719382   120A      1.736782   121A      1.766759  
 122A      1.778250   123A      1.803310   124A      1.820414  
 125A      1.838175   126A      1.848813   127A      1.867576  
 128A      1.900355   129A      1.907204   130A      1.932333  
 131A      2.527867   132A      2.530911   133A      2.657205  
 134A      2.672974   135A      2.675798   136A      2.690908  
 137A      2.704607   138A      2.792855   139A      2.855337  
 140A      2.885147   141A      3.108276   142A      3.191569  
 143A      3.195707   144A      3.199173   145A      3.364692  
 146A      3.419832   147A      3.441220   148A      3.441367  
 149A      3.452115   150A      3.478111   151A      3.492355  
 152A      3.493191   153A      3.498810   154A      3.529721  
 155A      3.567678   156A      3.610757   157A      3.648181  
 158A      3.651071   159A      3.655320   160A      3.662351  
 161A      3.684090   162A      3.686664   163A      3.701195  
 164A      3.853580   165A      3.857374   166A      3.861818  
 167A      3.871000   168A      3.879598   169A      3.892504  
 170A      3.896704   171A      3.917093   172A      3.922294  
 173A      3.934976   174A      3.947425   175A      3.955101  
 176A      3.977727   177A      3.981475   178A      3.982439  
 179A      3.984044   180A      4.004794   181A      4.004957  
 182A      4.039080   183A      4.166561   184A      4.191126  
 185A      4.194278   186A      4.199490   187A      4.210953  
 188A      4.215797   189A      4.231553   190A      4.275319  
 191A      4.302390   192A      4.317202   193A      4.331563  
 194A      4.345140   195A      4.362296   196A      4.399707  
 197A      4.418753   198A      4.448992   199A      4.462559  
 200A      4.471436   201A      4.498899   202A      4.522927  
 203A      4.531498   204A      4.540299   205A      4.554910  
 206A      4.586799   207A      4.954154   208A      4.961052  
 209A      4.966752   210A      4.968880   211A      4.978184  
 212A      5.450475   213A      5.657554   214A      5.727843  

Final Occupation by Irrep:
          A 
DOCC [    25 ]

@RHF Final Energy: -871.48208553148356

=> Energetics <=

Nuclear Repulsion Energy =            189.1289138147018605
One-Electron Energy =               -1584.8517069026459012
Two-Electron Energy =                 524.2407075564603929
Total Energy =                       -871.4820855314835626

Computation Completed

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]

Properties computed using the SCF density matrix

Nuclear Dipole Moment: [e a0]
X: 0.0003 Y: 0.7518 Z: 0.0005

Electronic Dipole Moment: [e a0]
X: -0.0006 Y: -0.7722 Z: -0.0006

Dipole Moment: [e a0]
X: -0.0002 Y: -0.0205 Z: -0.0001 Total: 0.0205

Dipole Moment: [D]
X: -0.0006 Y: -0.0520 Z: -0.0004 Total: 0.0520

*** tstop() called on ppn2 at Thu Sep 19 10:57:28 2019
Module time:
user time = 134.94 seconds = 2.25 minutes
system time = 61.08 seconds = 1.02 minutes
total time = 247 seconds = 4.12 minutes
Total time:
user time = 134.94 seconds = 2.25 minutes
system time = 61.08 seconds = 1.02 minutes
total time = 247 seconds = 4.12 minutes
MINTS: Wrapper to libmints.
by Justin Turney

Calculation information:
Number of threads: 1
Number of atoms: 11
Number of AO shells: 84
Number of SO shells: 84
Number of primitives: 244
Number of atomic orbitals: 237
Number of basis functions: 214

  Number of irreps:                  1
  Integral cutoff                 0.00e+00
  Number of functions per irrep: [ 214 ]

OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.

  Computing two-electron integrals...done
  Computed 264303699 non-zero two-electron integrals.
    Stored in file 33.

*** tstart() called on ppn2
*** at Thu Sep 19 11:00:45 2019

Wfn Parameters:
--------------------
Wavefunction         = CCSD_T
Number of irreps     = 1
Number of MOs        = 214
Number of active MOs = 214
AO-Basis             = NONE
Semicanonical        = false
Reference            = RHF
Print Level          = 1

IRREP	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
-----	-----	------	------	------	------	------
 A	   214	    0	    25	    0	    189	    0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 2
Transforming the one-electron integrals and constructing Fock matrices
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
Frozen core energy     =      0.00000000000000

Size of irrep 0 of <ab|cd> integrals:   1275.990 (MW) /  10207.919 (MB)
Total:                                  1275.990 (MW) /  10207.919 (MB)

Size of irrep 0 of <ia|bc> integrals:    168.782 (MW) /   1350.254 (MB)
Total:                                   168.782 (MW) /   1350.254 (MB)

Size of irrep 0 of tijab amplitudes:      22.326 (MW) /    178.605 (MB)
Total:                                    22.326 (MW) /    178.605 (MB)

Nuclear Rep. energy          =    189.12891381470186
SCF energy                   =   -871.48208553148356
One-electron energy          =  -1584.85170688619519
Two-electron energy          =    524.24070754000445
Reference energy             =   -871.48208553148891

*** tstop() called on ppn2 at Thu Sep 19 11:09:28 2019
Module time:
user time = 303.29 seconds = 5.05 minutes
system time = 111.37 seconds = 1.86 minutes
total time = 523 seconds = 8.72 minutes
Total time:
user time = 555.96 seconds = 9.27 minutes
system time = 188.73 seconds = 3.15 minutes
total time = 967 seconds = 16.12 minutes
**************************
* *
* CCENERGY *
* *
**************************

Nuclear Rep. energy (wfn)     =  189.128913814701860
SCF energy          (wfn)     = -871.482085531483563
Reference energy    (file100) = -871.482085531488906

Input parameters:
-----------------
Wave function   =     CCSD_T
Reference wfn   =     RHF
Brueckner       =     No
Memory (Mbytes) =     4096.0
Maxiter         =     50
R_Convergence   =     1.0e-07
E_Convergence   =     1.0e-08
Restart         =     Yes
DIIS            =     Yes
AO Basis        =     NONE
ABCD            =     NEW
Cache Level     =     2
Cache Type      =     LOW
Print Level     =     1
Num. of threads =     1
# Amps to Print =     10
Print MP2 Amps? =     No
Analyze T2 Amps =     No
Print Pair Ener =     No
Local CC        =     No
SCS-MP2         =     False
SCSN-MP2        =     False
SCS-CCSD        =     False

MP2 correlation energy -0.5654986184417921
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag

 0        -0.565498618441792    0.000e+00    0.000000    0.000000    0.000000    0.144167
 1        -0.615040424359068    8.136e-02    0.005206    0.016065    0.016065    0.161523
 2        -0.634963876941590    2.697e-02    0.007147    0.021922    0.021922    0.170300
 3        -0.635629943655996    6.984e-03    0.007962    0.024916    0.024916    0.170985
 4        -0.635529360025487    2.581e-03    0.008333    0.026193    0.026193    0.171294
 5        -0.635563430507801    7.306e-04    0.008435    0.026606    0.026606    0.171298
 6        -0.635560331380807    2.182e-04    0.008462    0.026716    0.026716    0.171282
 7        -0.635558017027362    5.494e-05    0.008465    0.026735    0.026735    0.171276
 8        -0.635559209431564    1.740e-05    0.008466    0.026741    0.026741    0.171275
 9        -0.635559240728036    5.579e-06    0.008466    0.026743    0.026743    0.171275
10        -0.635559053667030    2.025e-06    0.008466    0.026744    0.026744    0.171275
11        -0.635559087964864    7.514e-07    0.008466    0.026744    0.026744    0.171275
12        -0.635559094190882    2.370e-07    0.008466    0.026744    0.026744    0.171275
13        -0.635559101463036    7.665e-08    0.008466    0.026744    0.026744    0.171275

Iterations converged.


Largest TIA Amplitudes:
         18   3         0.0235790168
         19   0        -0.0186777780
         21   4        -0.0169621536
         24   7        -0.0132067350
         24  10         0.0118160658
         23   5        -0.0116374910
         17   6         0.0114715655
         20   9        -0.0105760137
         23   1         0.0102925846
         19   1         0.0094523081

Largest TIjAb Amplitudes:
 24  24   0   0        -0.0329460080
 23  23   3   3        -0.0297132747
 24  24   2   2        -0.0237518359
 22  22   3   3        -0.0205210326
 18  18   3   3        -0.0200680964
 19  19   0   0        -0.0186906726
 24  24  20  20        -0.0168551418
 23  23   0   0        -0.0166066212
 24  24  10  10        -0.0163537163
 23  23  19  19        -0.0158368662

SCF energy       (wfn)                    = -871.482085531483563
Reference energy (file100)                = -871.482085531488906

Opposite-spin MP2 correlation energy      =   -0.458824480490741
Same-spin MP2 correlation energy          =   -0.106674137951051
MP2 correlation energy                    =   -0.565498618441792
  * MP2 total energy                      = -872.047584149930685

Opposite-spin CCSD correlation energy     =   -0.526604928566274
Same-spin CCSD correlation energy         =   -0.108954172896762
CCSD correlation energy                   =   -0.635559101463036
  * CCSD total energy                     = -872.117644632951965

        **************************
        *                        *
        *        CCTRIPLES       *
        *                        *
        **************************


Wave function   =    CCSD_T
Reference wfn   =      RHF

Nuclear Rep. energy (wfn)                =  189.128913814701860
SCF energy          (wfn)                = -871.482085531483563
Reference energy    (file100)            = -871.482085531488906
CCSD energy         (file100)            =   -0.635559101463036
Total CCSD energy   (file100)            = -872.117644632951965

Number of ijk index combinations:            15625

Number of abc index combinations:          6751269
Memory available in words        :       512000000
~Words needed per explicit thread:        27005076
Number of threads for explicit ijk threading:    1

MKL num_threads set to 1 for explicit threading.

(T) energy                                =   -0.018568479132182
  * CCSD(T) total energy                  = -872.136213112084079

DPD File4 Cache Listing:

Cache Label DPD File symm pq rs use acc clean pri lock size(kB)

tIjAb 0 109 0 0 5 10 20 1 0 1 178605.0
E <ij|ka> 0 106 0 0 10 6 26 1 0 1 23625.0
D <ij|ab> 0 105 0 0 5 6 31 1 0 1 178605.0
tAbIj 0 109 0 5 0 7 23 0 0 1 178605.0
E <ai|jk> 0 106 0 11 0 2 28 1 0 1 23625.0

Total cached: 583065.0 kB; MRU = 31; LRU = 32
#LRU deletions = 0; #Low-priority deletions = 0
Core max size: 4096000.0 kB
Core used: 3641477.5 kB
Core available: 454522.5 kB
Core cached: 583065.0 kB
Locked cached: 583065.0 kB
Most recent entry = 31
Least recent entry = 32
dpd_block_matrix: n = 4725 m = 35721
Error in: dpd_block_matrix: No memory left.

** OUTPUT Last part – From Old version of PSI4 **

In the next reply I will provide it, as It is not allowded to submit beyond 32000 characters.

8

Continuation of the previous reply …

** OUTPUT Last part – From Old version of PSI4 **

23 ( 23) -0.000018165823010 -0.000000014854074 0.000000036547918 -0.000000007754109 0.000022966101005 -0.000000018100720 0.000028804500186 -0.000006131252689 -0.000000002882014
24 ( 24) -0.000000000913629 -0.000000006690622 -0.000011561423109 0.000000006410639 0.000000017701942 -0.000000003729861 0.000000001308549 -0.000000018429116 0.000027939319120

*** tstop() called on node05.phy.iitb.ac.in at Mon Sep 23 23:07:37 2019
Module time:
user time = 235282.40 seconds = 3921.37 minutes
system time = 4126.62 seconds = 68.78 minutes
total time = 239339 seconds = 3988.98 minutes
Total time:
user time = 249068.99 seconds = 4151.15 minutes
system time = 4406.08 seconds = 73.43 minutes
total time = 253536 seconds = 4225.60 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Mon Sep 23 23:07:37 2019

		**************************
		*                        *
		*         CCHBAR         *
		*                        *
		**************************

*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 00:19:21 2019
Module time:
user time = 4259.07 seconds = 70.98 minutes
system time = 44.52 seconds = 0.74 minutes
total time = 4304 seconds = 71.73 minutes
Total time:
user time = 253328.07 seconds = 4222.13 minutes
system time = 4450.60 seconds = 74.18 minutes
total time = 257840 seconds = 4297.33 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 00:19:21 2019

		**************************
		*        CCLAMBDA        *
		**************************


Nuclear Rep. energy (chkpt)   =  189.128913071306044
Reference           (chkpt)   = 0
SCF energy          (chkpt)   = -871.482085531056100
Reference energy    (CC_INFO) = -871.482085531057237

Input parameters:
-----------------
Maxiter       =      50
Convergence   = 1.0e-07
Restart       =     No
Cache Level   =     2
Model III     =     No
DIIS          =     Yes
AO Basis      =     No
ABCD            =     NEW
Local CC        =     No
Paramaters for left-handed eigenvectors:
    Irr   Root  Ground-State?    EOM energy        R0
  1   0     0        Yes       0.0000000000   1.0000000000
Labels for eigenvector 1:
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
Symmetry of left-hand state: A
Symmetry of left-hand eigenvector: A

          Solving Lambda Equations
          ------------------------
Iter     PseudoEnergy or Norm         RMS  
----     ---------------------     --------
   0        -0.635628132213001    0.000e+00
   1        -0.619996623324065    1.842e-02
   2        -0.617109550511468    5.297e-03
   3        -0.616650882375764    1.915e-03
   4        -0.616676418674174    6.127e-04
   5        -0.616688231163528    1.635e-04
   6        -0.616685982679202    3.772e-05
   7        -0.616685328258298    1.086e-05
   8        -0.616685366956960    3.993e-06
   9        -0.616685410707331    1.525e-06
  10        -0.616685421635065    5.564e-07
  11        -0.616685418345486    1.886e-07
  12        -0.616685414792712    6.063e-08

Largest LIA Amplitudes:
         18   3         0.0176831411
         19   0        -0.0142267994
         21   4        -0.0132013979
         24   7        -0.0113992013
         24  10         0.0109663442
         23   5        -0.0096141884
         17   6         0.0092418589
         24  37         0.0088575114
         23   1         0.0084446707
         20   9        -0.0081408125

Largest LIjAb Amplitudes:
 24  24   0   0        -0.0309143631
 23  23   3   3        -0.0280567009
 24  24   2   2        -0.0223727574
 22  22   3   3        -0.0194645589
 18  18   3   3        -0.0190983675
 19  19   0   0        -0.0177995266
 24  24  20  20        -0.0159251857
 23  23   0   0        -0.0156976376
 24  24  10  10        -0.0155535211
 20  20   9   9        -0.0152336229

Iterations converged.

Overlap <L|e^T> =        0.73637663500

*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 02:31:11 2019
Module time:
user time = 7771.97 seconds = 129.53 minutes
system time = 137.89 seconds = 2.30 minutes
total time = 7910 seconds = 131.83 minutes
Total time:
user time = 261100.05 seconds = 4351.67 minutes
system time = 4588.49 seconds = 76.47 minutes
total time = 265750 seconds = 4429.17 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 02:31:11 2019

		**************************
		*                        *
		*        CCDENSITY       *
		*                        *
		**************************


Input parameters:
-----------------
Wave function    = CCSD_T
Reference wfn    =   RHF
Dertype          = 1
Tolerance        = 1.0e-14
Cache Level      = 2
AO Basis         = No
OPDM Only        = No
Relax OPDM       = Yes
Compute Xi       = No
Use Zeta         = No
Xi connected     = Yes

Nuclear Rep. energy (chkpt)   =  189.128913071306044
SCF energy          (chkpt)   = -871.482085531056100
Reference energy    (file100) = -871.482085531057237
CCSD energy         (CC_INFO) =   -0.635559101372316
(T) energy          (CC_INFO) =   -0.018568479189531
Total CCSD(T) energy(CC_INFO) = -872.136213111619099
Number of States = 1

Ground?  State     EOM Energy       R0
  Yes     0  A    0.0000000000   1.00000000

Energies re-computed from CC density:
-------------------------------------
One-electron energy        =    0.716043807276112
IJKL energy                =    0.134672843312607
IJKA energy                =   -0.007941481974647
IJAB energy                =   -1.234039513634089
IBJA energy                =   -0.408380647764395
CIAB energy                =   -0.001754017492834
ABCD energy                =    0.165839904635795
Total two-electron energy  =   -1.351602912917564
CCSD correlation energy    =   -0.635559105641452
Total CCSD energy          = -872.117644636698628

Virial Theorem Data:
--------------------
Kinetic energy (ref)   =  871.389114948903398
Kinetic energy (corr)  =   -0.571352488499113
Kinetic energy (total) =  870.817762460404310
-V/T (ref)             =    2.000106692384101
-V/T (corr)            =   -0.112376534916068
-V/T (total)           =    2.001492714352028

Energies re-computed from Fock-adjusted CC density:
---------------------------------------------------
One-electron energy        =    0.700724916412419
IJKL energy                =   -6.421757369696548
IJKA energy                =   -0.055293202105994
IJAB energy                =   -1.234039513634089
IBJA energy                =    6.210720176393817
CIAB energy                =   -0.001754017492834
ABCD energy                =    0.165839904635795
Total two-electron energy  =   -1.336284021899854
CCSD correlation energy    =   -0.635559105487435
Total CCSD energy          = -872.117644636544583

Energies re-computed from Mulliken density:
-------------------------------------------
One-electron energy        =    0.700724916412419
IJKL energy                =   -6.421757369696548
IJKA energy                =   -0.055293202105994
IJAB energy                =   -1.207042969601188
IBJA energy                =    6.183723632372252
CIAB energy                =   -0.001754017492834
ABCD energy                =    0.165839904635786
Total two-electron energy  =   -1.336284021888527
CCSD correlation energy    =   -0.635559105476108
Total CCSD energy          = -872.117644636533328

==> Properties: Root 0 <==

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Alpha electrons per irrep (n = 1): 25
Beta electrons per irrep (n = 1): 25
Doubly occupied orbitals per irrep (n = 1): 25
Singly occupied orbitals per irrep (n = 1): 0

CC Density OPDM (Spin densities are not correct)

Properties computed using the SCF density density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0003 Y: 0.7518 Z: 0.0005

Electronic Dipole Moment: (a.u.)
X: -0.0006 Y: -0.7680 Z: -0.0006

Dipole Moment: (a.u.)
X: -0.0002 Y: -0.0163 Z: -0.0001 Total: 0.0163

Dipole Moment: (Debye)
X: -0.0006 Y: -0.0414 Z: -0.0003 Total: 0.0414

Quadrupole Moment: (Debye Ang)
XX: -47.7110 YY: -47.4296 ZZ: -46.7300
XY: -0.0004 XZ: -0.0004 YZ: -0.0000

Traceless Quadrupole Moment: (Debye Ang)
XX: -0.4208 YY: -0.1394 ZZ: 0.5602
XY: -0.0004 XZ: -0.0004 YZ: -0.0000

Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 SI 7.00130 7.00130 0.00000 -0.00260
2 SI 6.96844 6.96844 0.00000 0.06311
3 SI 6.96843 6.96843 0.00000 0.06313
4 H 0.50693 0.50693 0.00000 -0.01385
5 H 0.50692 0.50692 0.00000 -0.01384
6 H 0.50733 0.50733 0.00000 -0.01467
7 H 0.50832 0.50832 0.00000 -0.01665
8 H 0.50833 0.50833 0.00000 -0.01665
9 H 0.50833 0.50833 0.00000 -0.01666
10 H 0.50733 0.50733 0.00000 -0.01467
11 H 0.50833 0.50833 0.00000 -0.01665

Total alpha = 25.00000, Total beta = 25.00000, Total charge = -0.00000

Natural Orbital Occupations:

Total Occupations:
HONO-2 : 23 A 1.949
HONO-1 : 24 A 1.937
HONO-0 : 25 A 1.930
LUNO+0 : 26 A 0.034
LUNO+1 : 27 A 0.033
LUNO+2 : 28 A 0.028
LUNO+3 : 29 A 0.027

*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 03:51:09 2019
Module time:
user time = 3507.48 seconds = 58.46 minutes
system time = 729.94 seconds = 12.17 minutes
total time = 4798 seconds = 79.97 minutes
Total time:
user time = 264607.53 seconds = 4410.13 minutes
system time = 5318.43 seconds = 88.64 minutes
total time = 270548 seconds = 4509.13 minutes

*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 03:51:09 2019

DERIV: Derivative code.
by Justin Turney

Cartesian Displacement SALCs
By SALC:
Number of SALCs: 33, nirreps: 1
Project out translations: False
Project out rotations: False
irrep = 0, ncomponent = 1
0: atom 0, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 0, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 0, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction z, coef 1.000000

By Atomic Center:
Number of atomic centers: 11
Atomic Center 0:
x component, size = 1
0: salc 0, irrep 0, coef 1.000000
y component, size = 1
0: salc 1, irrep 0, coef 1.000000
z component, size = 1
0: salc 2, irrep 0, coef 1.000000
Atomic Center 1:
x component, size = 1
0: salc 3, irrep 0, coef 1.000000
y component, size = 1
0: salc 4, irrep 0, coef 1.000000
z component, size = 1
0: salc 5, irrep 0, coef 1.000000
Atomic Center 2:
x component, size = 1
0: salc 6, irrep 0, coef 1.000000
y component, size = 1
0: salc 7, irrep 0, coef 1.000000
z component, size = 1
0: salc 8, irrep 0, coef 1.000000
Atomic Center 3:
x component, size = 1
0: salc 9, irrep 0, coef 1.000000
y component, size = 1
0: salc 10, irrep 0, coef 1.000000
z component, size = 1
0: salc 11, irrep 0, coef 1.000000
Atomic Center 4:
x component, size = 1
0: salc 12, irrep 0, coef 1.000000
y component, size = 1
0: salc 13, irrep 0, coef 1.000000
z component, size = 1
0: salc 14, irrep 0, coef 1.000000
Atomic Center 5:
x component, size = 1
0: salc 15, irrep 0, coef 1.000000
y component, size = 1
0: salc 16, irrep 0, coef 1.000000
z component, size = 1
0: salc 17, irrep 0, coef 1.000000
Atomic Center 6:
x component, size = 1
0: salc 18, irrep 0, coef 1.000000
y component, size = 1
0: salc 19, irrep 0, coef 1.000000
z component, size = 1
0: salc 20, irrep 0, coef 1.000000
Atomic Center 7:
x component, size = 1
0: salc 21, irrep 0, coef 1.000000
y component, size = 1
0: salc 22, irrep 0, coef 1.000000
z component, size = 1
0: salc 23, irrep 0, coef 1.000000
Atomic Center 8:
x component, size = 1
0: salc 24, irrep 0, coef 1.000000
y component, size = 1
0: salc 25, irrep 0, coef 1.000000
z component, size = 1
0: salc 26, irrep 0, coef 1.000000
Atomic Center 9:
x component, size = 1
0: salc 27, irrep 0, coef 1.000000
y component, size = 1
0: salc 28, irrep 0, coef 1.000000
z component, size = 1
0: salc 29, irrep 0, coef 1.000000
Atomic Center 10:
x component, size = 1
0: salc 30, irrep 0, coef 1.000000
y component, size = 1
0: salc 31, irrep 0, coef 1.000000
z component, size = 1
0: salc 32, irrep 0, coef 1.000000

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z       
------------   -----------------  -----------------  -----------------
      SI         -0.000111703433    -1.701945080151    -0.000029631220
      SI          3.764853921804     0.823605866310    -0.000006954507
      SI         -3.764767413583     0.823704132069     0.000000604398
       H         -0.000196741109    -3.364539359947     2.274223644363
       H          0.000094276716    -3.365025019563    -2.273865277329
       H         -6.053148281736    -0.807987456276     0.000121546870
       H         -3.827468526672     2.465543549747     2.281550112580
       H         -3.827725529427     2.465615359340    -2.281482763370
       H          3.827214884189     2.466170938823     2.280981305014
       H          6.053257466671    -0.807964779562     0.001404670914
       H          3.828671863038     2.464840571626    -2.281934407916

Presorting MO-basis TPDM.
Sorting File: MO TPDM (AA|AA) nbuckets = 2
9

For long outputs, please upload them as files, or link to something like gist. Else it is too hard to read in a forum, also because of formatting issues.

You are saying that the same input works for v1.2 but fails for v1.3.2?
Also this seems a different topic? If so, a new forum post is advised.

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