Benchmarking methods

In this example we provide the steps needed to use AQME to generate the input for different levels of theory and softwares which is a common occurrence in method benchmarking.

For this example we are going to asume that we have a folder named 'log_files' with the .log files shown in the scheme corresponding to gaussian output files of optimization and frequency calculations. Our aim is to generate the input files on the right hand side of the scheme to run SP calculations.

First we start by importing the modules

from pathlib import Path
from aqme.qprep import qprep

Next we list all the files that contain the geometries

log_files = [str(filepath for filepath in Path('log_files').glob('/*.log')]

We now are going to create a list with the different calculations that we want to use.

# We are going to use namedtuples to make the code easier to understand
from collections import namedtuple

Calculation = namedtuple('Calculation','qm_input suffix program')

inp_1 = Calculation(qm_input='wb97xd/def2qzvpp scrf=(smd,solvent=acetonitrile)',
                    suffix='wb97xd',
                    program='gaussian')
inp_2 = Calculation(qm_input='m062x/def2qzvpp emp=gd3 scrf=(smd,solvent=acetonitrile)',
                    suffix='m062x',
                    program='gaussian')
inp_3 = Calculation(qm_input='b3lyp/6-31G*',
                    suffix='b3lyp',
                    program='gaussian')

orca_qm_inp = r'''
Extrapolate(2/3,cc) def2/J cc-pVTZ/C DLPNO-CCSD(T) NormalPNO TightSCF RIJCOSX GridX7
%cpcm
smd true
SMDsolvent "CH2Cl2"
end
%method
Grid 3
FinalGrid 5
end
%scf maxiter 500
end
% mdci
Density None
end
% elprop
Dipole False
end'''.lstrip()

inp_4 = Calculation(qm_input=orca_qm_inp,
                    suffix='DLPNO',
                    program='orca')

Finally we proceed to generate all the input files:

 calculations = [inp_1,inp_2,inp_3,inp_4]

for qm_inp,suf,prog in calculations:
   print(f'o  Creating input files with suffix "{suf}" \n')
   qprep(files=log_files,
         qm_input=qm_inp,
         suffix=suf,
         program=prog,
         mem='4GB',
         nprocs=2)