I have problems with running continuum solvent IEFPCM using PSI4.
I started with simple calculations for NH3 as an example, using
input template as given on PSI4 - manual pages.
This is the error I got:
File “”, line 18
SolverType IEFPCM
^^^^^^
SyntaxError: invalid syntax
Based on available information on PSI4 discussion list I also tried
to run my job by including: psi4.pcm_helper(pcm_string) - command.
But the error was exactly the same as above. The full input is below.
Could you please help me with this issue.
Thank you very much in advance
SolverType IEFPCM
molecule NH3 {
symmetry c1
N -0.0000000001 -0.1040380466 0.0000000000
H -0.9015844116 0.4818470201 -1.5615900098
H -0.9015844116 0.4818470201 1.5615900098
H 1.8031688251 0.4818470204 0.0000000000
units bohr
no_reorient
no_com
}
pcm_string = (“”"
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
“”")
if “pcm_helper” in request.node.name:
psi4.pcm_helper(pcm_string)
elif “set_options” in request.node.name:
psi4.set_options({“pcm__input”: pcm_string})
#psi4.pcm_helper(pcm_string)
print_out(‘PK-RHF-PCM, total algorithm’) #energy_scf, wfn = energy(‘scf’, return_wfn=True)
Error file:
Traceback (most recent call last):
File “/home/piotr/.conda/envs/psi4-env/bin/psi4”, line 338, in
exec(content)
File “”, line 18
SolverType IEFPCM
^^^^^^
SyntaxError: invalid syntax
Printing out the relevant lines from the Psithon → Python processed input file:
Please edit your post to include backticks, per best practices. The forum messes with input file formatting if that isn’t done, and a syntax error is exactly where we don’t want that to happen.
The PSI4 program runs well, without any problem for any other tasks, such as single point energies, geometry optimization, etc.
At the end here is the full output file from my PSI4/IEFPCM run:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.6.1 release
Git: Rev {HEAD} 5b9f6e3
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, and A. Jiang
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 28 April 2023 08:33PM
Process ID: 19280
Host: shared2
PSIDATADIR: /home/piotr/.conda/envs/psi4-env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
SolverType IEFPCM
molecule NH3 {
symmetry c1
N -0.0000000001 -0.1040380466 0.0000000000
H -0.9015844116 0.4818470201 -1.5615900098
H -0.9015844116 0.4818470201 1.5615900098
H 1.8031688251 0.4818470204 0.0000000000
units bohr
no_reorient
no_com
}
psi4.set_options({
'basis': '6-31g*',
'scf_type': 'pk',
'pcm': 'true',
'pcm_scf_type': 'total',
})
pcm_string = ("""
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
""")
if "pcm_helper" in request.node.name:
psi4.pcm_helper(pcm_string)
elif "set_options" in request.node.name:
psi4.set_options({"pcm__input": pcm_string})
#psi4.pcm_helper(pcm_string)
print_out('PK-RHF-PCM, total algorithm')
#energy_scf, wfn = energy('scf', return_wfn=True)
--------------------------------------------------------------------------
Traceback (most recent call last):
File "/home/piotr/.conda/envs/psi4-env/bin/psi4", line 338, in <module>
exec(content)
File "<string>", line 18
SolverType IEFPCM
^^^^^^
SyntaxError: invalid syntax
!--------------------------------!
! !
! invalid syntax !
! !
!--------------------------------!
Psi4 stopped on: Friday, 28 April 2023 08:33PM
Psi4 wall time for execution: 0:00:00.00
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.