Regarding CISD calculation

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

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

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


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.

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.

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