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 are going to generate the SP inputs for the wb97xd functional using gaussian:

python -m aqme --qprep --mem 4GB --nprocs 2 --program gaussian --suffix wb97xd --files "log_files/*.log" --qm_input "wb97xd/def2qzvpp scrf=(smd,solvent=acetonitrile)"

Then we proceed to generate the SP inputs for the m062x functional:

python -m aqme --qprep --mem 4GB --nprocs 2 --program gaussian --suffix m062x --files "log_files/*.log" --qm_input "m062x/def2qzvpp emp=gd3 scrf=(smd,solvent=acetonitrile)"

Then we move to the b3lyp functional.

python -m aqme --qprep --mem 4GB --nprocs 2 --program gaussian --suffix b3lyp --files "log_files/*.log" --qm_input "b3lyp/6-31G*"

And finally we proceed to generate the SP inputs for orca.

python -m aqme --qprep --mem 4GB --nprocs 2 --program orca --suffix DLPNO --files "log_files/*.log" --qm_input "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"

Note

See how to generate the four different inputs we only need to change the program, qm_input and the suffix but most of the command line can be re-used.