Dear Developers,
I would like to perform SAPT calculation for molecular system which contains iodine atom where the ECP potential is included in the basis set.
Here is my input:
memory 80 Gb
molecule C6F4I2_a_Dimer {
0 1
C 3.95278 8.77906 17.27000
C 3.95370 8.66769 15.87621
C 4.69624 7.66256 15.27548
C 5.45289 6.78264 16.03403
C 5.45999 6.90438 17.40504
C 4.70962 7.89105 18.01259
I 2.84514 10.21948 18.29785
I 2.85283 9.91681 14.62401
F 4.69930 7.50619 13.95030
F 6.17155 5.82591 15.44708
F 6.18941 6.05798 18.13631
F 4.72541 7.94933 19.35386
–
0 1
C -0.68802 11.66405 16.83132
C -0.68894 11.55269 18.22511
C -1.43148 10.54756 18.82584
C -2.18813 9.66764 18.06729
C -2.19523 9.78938 16.69628
C -1.44486 10.77605 16.08873
I 0.41962 13.10448 15.80347
I 0.41193 12.80181 19.47731
F -1.43454 10.39119 20.15102
F -2.90679 8.71091 18.65424
F -2.92466 8.94298 15.96501
F -1.46065 10.83433 14.74746
units angstrom
}
set globals {
basis def2-tzvp
df_basis_scf def2-tzvp-jkfit
df_basis_sapt def2-tzvp-ri
df_basis_elst def2-tzvp-jkfit
scf_type df
}
energy(‘sapt2+(3)-ct’)
And the error message is:
Estimated memory usage: 61843.4 MB
Natural Orbital Cutoff: 1.000E-06
Disp(T3) Truncation: Yes
CCD (vv|vv) Truncation: Yes
MBPT T2 Truncation: Yes
Traceback (most recent call last):
File “/scratch1/QC_Programe/psi4_1.3.2/bin/psi4”, line 287, in
exec(content)
File “”, line 62, in
File “/scratch1/QC_Programe/psi4_1.3.2/lib//python3.6/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/scratch1/QC_Programe/psi4_1.3.2/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3551, in run_sapt_ct
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:
psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)
psi::PSIO::write_entry(unsigned long, char const*, char*, unsigned long)
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option(“DF_BASIS_SAPT”, “def2-tzvp-ri”)
core.set_global_option("DF_BASIS_ELST", "def2-tzvp-jkfit")
core.set_global_option("SCF_TYPE", "df")
–> energy(‘sapt2+(3)-ct’)
Any help is welcome.
Thanks in advance
Attila