Entire input :
molecule dimer {
O -2.37598501 -5.25644515 4.84543259
H -2.38171765 -4.38257907 4.44628561
H -2.48821382 -4.94837176 5.80344789
Br 2.24215713 -6.77867982 5.71107037
Br 0.05511550 -6.05660413 5.30313985
units angstrom
}
set {
basis aug-cc-pvtz
scf_type bk
sapt_dft_grac_shift_a 0.05731
sapt_dft_grac_shift_b 0.01680
SAPT_DFT_FUNCTIONAL REVSCAN
}
energy(‘sapt(dft)’, molecule=dimer)
Entire output:
The previous sectio is ok, I remove it due to the allowed size of the text
SAPT Coupled Induction Solver
Maxiter = 20
Convergence = 1.000E-06
Iter (A<-B) (B->A) Time [s]
Guess 9.986626e-02 1.302687e-01 0
1 2.546500e-02 4.683323e-02 0
2 1.043029e-02 1.631214e-02 0
3 2.300586e-03 1.222072e-02 0
4 5.699578e-04 3.238241e-03 0
5 1.240128e-04 1.206122e-03 1
6 2.139671e-05 4.570897e-04 1
7 5.286530e-06 1.705280e-04 1
8 1.281899e-06 5.802578e-05 1
9 3.489009e-07* 1.066106e-05 1
10 3.489009e-07* 3.201654e-06 2
11 3.489009e-07* 1.175189e-06 2
12 3.489009e-07* 3.569906e-07* 2
Ind20,r (A<-B) -25.97892221 [mEh]
Ind20,r (A->B) -4.82501905 [mEh]
Ind20,r -30.80394126 [mEh]
Exch-Ind20,r (A<-B) 23.14023224 [mEh]
Exch-Ind20,r (A->B) 3.76766396 [mEh]
Exch-Ind20,r 26.90789620 [mEh]
Partial SAPT(HF) Results, to compute Delta HF (dHF)
Electrostatics -18.79213109 [mEh] -11.79224029 [kcal/mol] -49.33873338 [kJ/mol]
Elst10,r -18.79213109 [mEh] -11.79224029 [kcal/mol] -49.33873338 [kJ/mol]
Exchange 28.55818048 [mEh] 17.92052880 [kcal/mol] 74.97949251 [kJ/mol]
Exch10 28.55818048 [mEh] 17.92052880 [kcal/mol] 74.97949251 [kJ/mol]
Exch10(S^2) 28.15841568 [mEh] 17.66967261 [kcal/mol] 73.92991020 [kJ/mol]
Induction (no dHF) -3.89604506 [mEh] -2.44480519 [kcal/mol] -10.22906490 [kJ/mol]
Ind20,r -30.80394126 [mEh] -19.32976497 [kcal/mol] -80.87573664 [kJ/mol]
Exch-Ind20,r 26.90789620 [mEh] 16.88495979 [kcal/mol] 70.64667175 [kJ/mol]
Induction (A<-B) (no dHF) -2.83868997 [mEh] -1.78130485 [kcal/mol] -7.45297949 [kJ/mol]
Induction (A->B) (no dHF) -1.05735509 [mEh] -0.66350034 [kcal/mol] -2.77608540 [kJ/mol]
Subtotal SAPT(HF) 5.87000433 [mEh] 3.68348333 [kcal/mol] 15.41169424 [kJ/mol]
Total HF 2.04522362 [mEh] 1.28339720 [kcal/mol] 5.36973389 [kJ/mol]
Delta HF -3.82478070 [mEh] -2.40008613 [kcal/mol] -10.04196035 [kJ/mol]
Partial SAPT(HF) Results, alternate SAPT0-like display
Induction -7.72082576 [mEh] -4.84489131 [kcal/mol] -20.27102525 [kJ/mol]
Ind20,r -30.80394126 [mEh] -19.32976497 [kcal/mol] -80.87573664 [kJ/mol]
Exch-Ind20,r 26.90789620 [mEh] 16.88495979 [kcal/mol] 70.64667175 [kJ/mol]
delta HF,r (2) -3.82478070 [mEh] -2.40008613 [kcal/mol] -10.04196035 [kJ/mol]
Induction (A<-B) -5.62545616 [mEh] -3.53002703 [kcal/mol] -14.76963310 [kJ/mol]
Induction (A->B) -2.09536961 [mEh] -1.31486428 [kcal/mol] -5.50139215 [kJ/mol]
*** tstart() called on cuija
*** at Tue Jun 14 11:35:26 2022
=> Loading Basis Set <=
Name: AUG-CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1 entry O line 331 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs
atoms 2-3 entry H line 40 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs
atoms 4-5 entry BR line 4208 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs
---------------------------------------------------------
SAPT(DFT): DFT Monomer A
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -3.162947721794 1.035491134501 -0.597105943658 15.994914619570
H -3.168680361794 1.909357214501 -0.996252923658 1.007825032230
H -3.275176531794 1.343564524501 0.360909356342 1.007825032230
Gh(BR) 1.455194418206 -0.486743535499 0.268531836342 78.918337600000
Gh(BR) -0.731847211794 0.235332154501 -0.139398683658 78.918337600000
Running in c1 symmetry.
Rotational constants: A = 9.45000 B = 0.03754 C = 0.03751 [cm^-1]
Rotational constants: A = 283304.00705 B = 1125.50907 C = 1124.56733 [MHz]
Nuclear repulsion = 8.946297221103695
Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: AUG-CC-PVTZ
Blend: AUG-CC-PVTZ
Number of shells: 70
Number of basis functions: 210
Number of Cartesian functions: 243
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: REVSCAN <=
Revised SCAN Meta-GGA XC Functional
(10.1021/acs.jctc.8b00072)
P. D. Mezei, G. I. Csonka, M. Kallay J. Chem. Theory Comput. 14, 2469, 2018
Deriv = 1
GGA = TRUE
Meta = TRUE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_MGGA_X_REVSCAN
=> Correlation Functionals <=
1.0000 XC_MGGA_C_REVSCAN
=> LibXC Density Thresholds <==
XC_MGGA_C_REVSCAN: 1.00E-15
XC_MGGA_X_REVSCAN: 1.00E-15
=> Asymptotic Correction <=
X Functional = XC_GGA_X_LB
C Functional = XC_LDA_C_VWN
Bulk Shift = 0.057310
GRAC Alpha = 0.500000
GRAC Beta = 40.000000
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 110348
Total Blocks = 913
Max Points = 256
Max Functions = 205
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (AUG-CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry O line 286 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
atoms 2-3 entry H line 70 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
atoms 4-5 entry BR line 1492 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 16
Integrals threads: 16
Memory [MiB]: 138
Algorithm: Disk
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (AUG-CC-PVTZ AUX)
Blend: AUG-CC-PVTZ-JKFIT
Number of shells: 174
Number of basis functions: 692
Number of Cartesian functions: 899
Spherical Harmonics?: true
Max angular momentum: 4
Cached 16.8% of DFT collocation blocks in 0.217 [GiB].
Minimum eigenvalue in the overlap matrix is 2.6101324842E-04.
Reciprocal condition number of the overlap matrix is 3.3175629613E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
Irrep Nso Nmo
A 210 210
Total 210 210
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -76.05758570485305 -7.60576e+01 0.00000e+00
Traceback (most recent call last):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 33, in
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py”, line 214, in run_sapt_dft
wfn_A = scf_helper(sapt_dft_functional,
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 86, in scf_compute_energy
self.iterations()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 407, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 288, in adiis_coefficients
raise Exception(“ADIIS minimization failed. File a bug, and include your entire input and output files.”)
Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“BASIS”, “aug-cc-pvtz”)
core.set_global_option(“SCF_TYPE”, “df”)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_A”, 0.05731)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_B”, 0.01680)
core.set_global_option(“SAPT_DFT_FUNCTIONAL”, “REVSCAN”)
→ energy(‘sapt(dft)’, molecule=dimer)
!----------------------------------------------------------------------------------!
! !
! ADIIS minimization failed. File a bug, and include your entire input and output !
! files. !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Tuesday, 14 June 2022 11:35AM
Psi4 wall time for execution: 0:00:42.47
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.
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