I am trying to optimize an molecule containing C, H and O by using gaussian 09. Parameters which are mentioned in .com file are mentioned below:
%Chk=./vac_A_vac.chk
%RWF=./vac_A_vac.rwf
%Int=./vac_A_vac.int
%D2E=./vac_A_vac.d2e
%Mem=256MW
%NProcShared=16
#P B3LYP/6-31G(d,p) Opt(ModRedundant,MaxCycles=999) Pop=Full NoSymm ROHF
Geo_Optimization GeoOpt_vac_A_vac
Unfortunately the job has been terminated with showing the following error
Error in internal coordinate system.
Error termination via Lnk1e in /usr/local/g09/l103.exe at Mon Dec 2 16:35:01 2019.
Please help me to solve the problem.
Hello:
I'm sure you already resolved this error of yours, but I had the same issue recently and I found out through guessing and missing that it is not a problem with the coordinate itself, but with the commands using. If you only leave the opt option with ModRedundant the problem should be fixed.
Hopefully this will help to somebody else.
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