I’ve just started working with PCM and have been able to get this run to work:
molecule mol {
0 1
C -2.0705902285428452 0.09342117730391691 0.21438842743524625
C 0.06881622580040792 1.2107631870687914 0.004377262725162135
C -0.043709196272760036 -1.211640074147377 -0.026831077837745607
C -1.3202142335884217 1.271231179761799 0.15648583022799556
C 0.714364020910022 -0.03184758851751915 -0.10370200526939809
C 2.2076605753403253 -0.0996279156897954 -0.22684462930707974
C -1.4325455046382927 -1.1469904802166477 0.1253309895373383
H -3.1452716192643337 0.14180771794289201 0.3335057008466673
H 0.6396267675023236 2.1305648085368674 -0.0295934787763336
H 0.4394292831589224 -2.1792111515476216 -0.08511724686650844
H -1.8144108252945523 2.2311166905139106 0.23329105314598383
H 2.59680405039162 0.7889905119305699 -0.7681174009541791
H 2.5134086150024317 -1.0062726983460601 -0.7912601501934461
H 2.660308829389096 -0.1337122631434785 0.78606242092797
H -2.013676759894258 -2.058593101450173 0.17802430435839692
no_reorient
no_com
}
set {
pcm true
pcm_scf_type total
}
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = false
Area = 0.3
Mode = Implicit
}
}
set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)
psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
However, the same setup for this molecule:
molecule mol {
0 1
C 7.183806 -1.602591 0.000000
S 6.627335 0.130507 0.000000
C 4.851823 0.002825 0.000000
C 4.141398 -1.202124 0.000000
C 2.751727 -1.199274 0.000000
C 2.026493 0.003230 0.000000
C 2.752144 1.210977 0.000000
C 4.135898 1.209948 0.000000
C 0.605842 0.002356 0.000000
C -0.605642 0.001970 0.000000
C -2.026304 0.000100 0.000000
C -2.750471 -1.208690 0.000000
C -4.134105 -1.209561 0.000000
C -4.851678 -0.003236 0.000000
C -4.142786 1.202547 0.000000
C -2.752979 1.201564 0.000000
S -6.626893 -0.133581 0.000000
C -7.185819 1.598684 0.000000
H 2.214499 -2.140137 0.000000
H 4.671692 2.152885 0.000000
H 2.214426 2.151368 0.000000
H -2.217215 2.143246 0.000000
H -4.662395 2.151397 0.000000
H -8.274875 1.549795 0.000000
H -6.856121 2.124798 -0.896388
H -6.856121 2.124798 0.896388
H -4.668647 -2.153186 0.000000
H -2.211148 -2.148178 0.000000
H 4.659835 -2.151654 0.000000
H 8.272935 -1.555080 0.000000
H 6.853455 -2.128205 -0.896386
H 6.853455 -2.128205 0.896386
}
set {
pcm true
pcm_scf_type total
}
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = false
Area = 0.3
Mode = Implicit
}
}
set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)
psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
Gives the error:
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
Traceback (most recent call last):
File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 65, in <module>
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
wfn = procedures['properties'][lowername](lowername, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2465, in run_scf_property
scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
self.iterations()
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 299, in scf_iterate
upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)
RuntimeError:
Fatal Error: Matrix::gemm error: Number of irreps do not equal.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libmints/matrix.cc on line: 1296
The most recent 5 function calls were:
psi::Matrix::gemm(bool, bool, double, psi::Matrix const*, psi::Matrix const*, double)
psi::Matrix::back_transform(psi::Matrix const*, psi::Matrix const*)
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option("SCF_TYPE", "df")
core.set_global_option("BASIS", "aug-cc-pVTZ")
core.set_global_option("REFERENCE", "rks")
core.set_global_option("S_TOLERANCE", 1e-9)
set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
Psi4 stopped on: Saturday, 09 October 2021 12:36AM
Psi4 wall time for execution: 0:01:45.51
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Traceback (most recent call last):
File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 65, in <module>
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
wfn = procedures['properties'][lowername](lowername, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2465, in run_scf_property
scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
self.iterations()
File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 299, in scf_iterate
upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)
RuntimeError:
Fatal Error: Matrix::gemm error: Number of irreps do not equal.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libmints/matrix.cc on line: 1296
The most recent 5 function calls were:
psi::Matrix::gemm(bool, bool, double, psi::Matrix const*, psi::Matrix const*, double)
psi::Matrix::back_transform(psi::Matrix const*, psi::Matrix const*)
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option("SCF_TYPE", "df")
core.set_global_option("BASIS", "aug-cc-pVTZ")
core.set_global_option("REFERENCE", "rks")
core.set_global_option("S_TOLERANCE", 1e-9)
set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
I’m using Psi4 1.3.2 release
Any help is appreciated!