Dear Psi4 developers,
I am trying to do SAPT0 for a complex of 62 atoms with jun-cc-pvtz. The dimer calculations are completed and then after it saves the occupied orbitals to File 180, it dies. I have checked the 190 File is generated in the scratch directory. I have also tested with increase in memory till 50 gb. I have performed SAPT0 on system slightly smaller than this with 2074 basis functions ( jun-cc-pvtz on another molecule) which gives me perfect results. Can you guys let me know whats the problem? and how can I make it work.
Input:
memory 8 Gb
molecule boron_complex_cl_anion {
0 1
C -3.775755 -1.997644 -0.057577
C -3.423139 -0.675398 -0.340032
C -4.303141 0.331916 0.054094
H -2.430740 -0.430271 -0.703398
C -3.885668 1.712927 0.141181
C -1.221050 4.187390 -0.006013
C -1.209947 5.559005 -0.296685
C -0.000005 3.521685 0.159377
C -0.000003 6.235331 -0.426975
H -2.152738 6.087030 -0.444065
C 1.221042 4.187387 -0.006016
H -0.000008 2.466604 0.435703
C 1.209941 5.559003 -0.296687
H -0.000002 7.300849 -0.660419
H 2.152732 6.087026 -0.444068
C 2.785054 -3.048579 -0.062635
C 3.775758 -1.997643 -0.057590
C 3.423145 -0.675396 -0.340047
C 4.303144 0.331918 0.054089
H 2.430749 -0.430261 -0.703418
C -2.785049 -3.048578 -0.062625
C 3.885668 1.712928 0.141173
N 1.443456 -2.772969 -0.166347
H 1.044423 -1.830021 -0.237935
C 0.726236 -3.923455 -0.082918
C 1.631881 -4.981434 0.060642
H 1.363159 -6.029566 0.150085
C 2.923583 -4.428051 0.079999
H 3.873216 -4.943833 0.181135
C -0.726232 -3.923455 -0.082924
C -1.631878 -4.981441 0.060563
H -1.363159 -6.029579 0.149939
C -2.923581 -4.428057 0.079933
H -3.873216 -4.943845 0.181016
C -4.647974 2.844120 0.421590
H -5.715646 2.830764 0.616394
C -3.777528 3.947042 0.400512
H -4.030123 4.984253 0.599642
C -2.494994 3.465860 0.116372
C 2.494989 3.465857 0.116361
C 3.777530 3.947048 0.400459
H 4.030126 4.984264 0.599560
C 4.647978 2.844128 0.421537
H 5.715655 2.830778 0.616314
N 2.583750 2.117921 -0.036363
H 1.792912 1.502704 -0.257876
N -2.583751 2.117926 -0.036359
H -1.792916 1.502718 -0.257909
N -1.443449 -2.772963 -0.166296
H -1.044413 -1.830008 -0.237804
O -5.517082 0.067487 0.434904
O -4.978475 -2.323537 0.305703
O 5.517080 0.067489 0.434913
O 4.978473 -2.323533 0.305709
B -6.073862 -1.299683 0.124881
B 6.073863 -1.299680 0.124893
F 6.473268 -1.319000 -1.197359
F 7.079793 -1.574495 1.013640
F -6.473261 -1.319002 -1.197373
F -7.079798 -1.574497 1.013623
-1 1
Cl -0.000004 0.104178 -0.592457
units angstrom
no_reorient
symmetry c1
no_com
}
set globals {
basis jun-cc-pvtz
df_basis_scf jun-cc-pvtz-jkfit
df_basis_sapt jun-cc-pvtz-ri
scf_type df
FREEZE_CORE true
guess SAD
}
energy(‘sapt0’)
output:
Final Occupation by Irrep:
A
DOCC [ 155 ]
Energy converged.
@RHF Final Energy: -2495.94772074361117
=> Energetics <=
Nuclear Repulsion Energy = 5125.3028602390031665
One-Electron Energy = -13663.1890408569979627
Two-Electron Energy = 6041.9384598725991964
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
Total Energy = -2495.9477207453965093
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: 21.4296 Z: 0.2729
Electronic Dipole Moment: (a.u.)
X: -0.0000 Y: -19.2875 Z: -0.0733
Dipole Moment: (a.u.)
X: 0.0000 Y: 2.1421 Z: 0.1996 Total: 2.1514
Dipole Moment: (Debye)
X: 0.0000 Y: 5.4447 Z: 0.5074 Total: 5.4683
Saving occupied orbitals to File 180.
Saving SAPT 2-DIMER file.
Thanks in advance!
Arka