SAPT0 with bsse_type=['cp'] is not working

salarfaji · March 29, 2020, 6:39pm

Dear all,

I am a beginner of using PSI4. I am trying to do SAPT0 and SAPT0 with the BSSE method. However, I ended up with this error:
OMP: Info #273: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead.
OMP: Info #273: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead.
PSIO_ERROR: unit = 97, errval = 18
PSIO_ERROR: 18 (Incorrect block end address)
Traceback (most recent call last):
File “/home/salarfaji/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 34, in
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py”, line 494, in energy
return driver_nbody.nbody_gufunc(energy, name, ptype=‘energy’, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/driver_nbody.py”, line 266, in nbody_gufunc
component_results = compute_nbody_components(func, method_string, metadata)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/driver_nbody.py”, line 475, in compute_nbody_components
ptype_dict[pair], wfn = func(method_string, molecule=current_mol, return_wfn=True, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 3325, in run_sapt
monomerA_wfn = scf_helper(‘RHF’, molecule=monomerA, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 84, in scf_compute_energy
self.initialize()
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 198, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 125, in initialize_jk
jk.initialize()

RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::read_entry(unsigned long, char const*, char*, unsigned long)
psi::DiskDFJK::initialize_JK_core()

Printing out the relevant lines from the Psithon --> Python processed input file:
no_reorient
symmetry c1
“”",“water_dimer”)
core.IO.set_default_namespace(“water_dimer”)
core.set_global_option(“BASIS”, “aug-cc-pvdz”)
–> energy(‘sapt0’, bsse_type=[‘noCP’, ‘CP’])

Is there any way arround to do both SAPT0 with the CP correction method at the same time in the same input file.

My Psi4 version is: 1.3.2
Cond list as follow:
conda list

packages in environment at /home/salarfaji/miniconda:

which conda python psi4:

/home/salarfaji/miniconda/bin/conda
/home/salarfaji/miniconda/bin/python
/home/salarfaji/psi4conda/bin/psi4

My input file is:
memory 2 GB
molecule water_dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
–
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561

 units angstrom
 no_reorient
 symmetry c1

}

set basis aug-cc-pvdz

energy(‘sapt0’, bsse_type=[‘noCP’, ‘CP’])

hokru · March 29, 2020, 7:40pm

SAPT calculations are done in the dimer basis set and are thus inherently free of BSSE.
The bsse_type option is not meant for SAPT calculations and seems to confuse PSI4.

salarfaji · March 29, 2020, 8:25pm

Dear hokru,

Thank you so much for your quick reply. If bsse_type option is not meant for SAPT calculations, may you please tell me how these two researchers done their work (https://pubs.acs.org/doi/10.1021/ct800067m)?

Best regards,
salarfaji

hokru · March 29, 2020, 9:01pm

From a quick glance their CP/noCP notation refers to the used MP2 geometries.

salarfaji · March 29, 2020, 9:17pm

salarfaji:

memory 2 GB
molecule water_dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
–
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
 units angstrom
 no_reorient
 symmetry c1
}

set basis aug-cc-pvdz

energy(‘sapt0’, bsse_type=[‘noCP’, ‘CP’])

Thanks again for your help, Prof. hokru. I think they have used different package like SAPT2002 to do the CP instead of Psi4. If you pay attention to Table 1. (uracil dimer), then you will find E_{els}^{10} CP and no CP for both SAPT0 and SAPT(DFT), which means it’s not only MP2 geometries.

hokru · March 29, 2020, 9:36pm

From Table 1: “a The CP and no CP abbreviations refer to the counterpoise corrected and standard optimized geometries, respectively”

salarfaji · March 29, 2020, 10:21pm

Thanks for your clarification. May you please tell me how can I calculate (I.e. E_{elas} for the optimized uracil dimer using MP2/aug-cc-pvDZ approach? I couldn’t get it?

hokru · March 30, 2020, 8:20am

I don’t understand which energy value you mean.
Do you mean the electrostatics (elst) terms? Those come from SAPT0 and not MP2.

Not that PSI4’s SAPT0 includes the delta_HF term.
See Eq 1 and 6 in http://psicode.org/psi4manual/master/sapt.html

SAPT0 with bsse_type=['cp'] is not working

packages in environment at /home/salarfaji/miniconda:

Name Version Build Channel