Sorry for the late reply. You’ve probably already found a solution, but AaronTools is a Python module that can read Gaussian output files and write Psi4 input files (I am an AaronTools developer). Psi4 input files are very flexible, and AaronTools cannot take full advantage of that. However, it can make SAPT input files with defined monomers. Here’s a quick example I set up for a benzene dimer:
from AaronTools.geometry import Geometry
from AaronTools.theory import Theory, SAPTMethod, SinglePointJob
sapt_theory = Theory(
method=SAPTMethod("sapt0"),
basis="jun-cc-pVDZ",
job_type="energy",
charge=[0, 0, 0], # net charge, and the charge on both monomers
multiplicity=[1, 1, 1], # overall multiplicity, and multiplicity of both monomers
memory=8,
processors=4,
settings={
"scf_type": "DF",
"freeze_core": "true",
},
)
# read the benzene structure
# make a copy of it and shift the Z coordinates by 3.5 A for the 2nd monomer
# alternatively, we could read a different file
monomer1 = Geometry("benzene.xyz")
monomer2 = monomer1.copy()
monomer2.coord_shift([0, 0, 3.5])
# create a new geometry by combining both monomers
# need to define components for SAPT
combined_structure = Geometry(
[*monomer1.atoms, *monomer2.atoms],
components=[monomer1, monomer2],
)
combined_structure.write(
outfile="benzene_dimer.in",
style="psi4",
theory=sapt_theory,
)
This read the benzene structure from an XYZ file, but reading a structure from Gaussian output works the same way - just use “some.log” instead of benzene.xyz. Here’s the resulting Psi4 input file:
#
set_num_threads(4)
memory 8 GB
basis {
assign jun-cc-pVDZ
}
molecule {
0 1
--
0 1
C -1.97696 -2.32718 0.00126
C -2.36814 -1.29554 0.85518
C -1.67136 -0.08735 0.85440
C -0.58210 0.08919 0.00026
C -0.19077 -0.94241 -0.85309
C -0.88848 -2.15056 -0.85289
H -3.22679 -1.43483 1.52790
H -1.98002 0.72606 1.52699
H 0.66766 -0.80358 -1.52636
H -0.57992 -2.96360 -1.52585
H -0.03766 1.03348 -0.00013
H -2.52191 -3.27117 0.00170
--
0 1
C -1.97696 -2.32718 3.50126
C -2.36814 -1.29554 4.35518
C -1.67136 -0.08735 4.35440
C -0.58210 0.08919 3.50026
C -0.19077 -0.94241 2.64691
C -0.88848 -2.15056 2.64711
H -3.22679 -1.43483 5.02790
H -1.98002 0.72606 5.02699
H 0.66766 -0.80358 1.97364
H -0.57992 -2.96360 1.97415
H -0.03766 1.03348 3.49987
H -2.52191 -3.27117 3.50170
}
set {
scf_type DF
freeze_core true
}
nrg = energy('sapt0')
You can also create an input file using auto_fragments() with a few adjustments. You don’t need to use a SAPTMethod, specify charge and multiplicity for each monomer, or specify the components when creating the combined geometry. You also will have to add a keyword to include auto_fragments() before the energy computation:
sapt_theory = Theory(
method="sapt0",
basis="jun-cc-pVDZ",
job_type="energy",
charge=0,
multiplicity=1,
memory=8,
processors=4,
settings={
"scf_type": "DF",
"freeze_core": "true",
},
before_job=["activate(auto_fragments())"],
)
AaronTools can also read Psi4 output, including the SAPT results:
from AaronTools.fileIO import FileReader
# read in the output file
# just_geom=False means read data, not just structures
fr = FileReader("benzene_dimer.out", just_geom=False)
# print some of the SAPT results (in Hartrees)
# every energy in the "SAPT Results" section is read
# the keys are just whatever is in the first column
# (e.g. "Ind20,r" and "Total sSAPT0" are also valid keys)
for key in ["Electrostatics", "Exchange", "Induction", "Dispersion"]:
print(key, fr[key])
There’s an installation guide on the AaronTools wiki. Running “python -m pip install AaronTools” should work. The wiki also has some other examples for using our Theory, Geometry, and FileReader objects.