I am using Gaussian 16 to optimize a paraquat molecule on top of a bulk of gold atoms. Some of these gold atoms are frozen, so I use the option opt=modredundant
. I also want to use different basis sets for the calculation of different atoms. I found the option of using gen
. My root section is as follows:
%cpu=48-63
%mem=50GB
%chk=paraquat+goldbulk1656.chk
#p opt=modredundant b3lyp/gen nosymm int=ultrafine
After the root section, I specify the title, charge, and multiplicity. The .gjf
file includes the coordinates for the atoms and the information on which atoms should be frozen (e.g. X 54 F
).
Do I put the code to specify the basis sets after the coordinates, after the frozen atoms, or at the very end of the .gjf
file?
H C N 0
aug-cc-PVTZ
Au 0
lanl2dz
Thank you for your answers!