Before G16 i used G09 and everything was Perfect.
But, when i do the same in G16 i have an error in output
Error termination via Lnk1e in /usr/local/Gaussian/gaussian-16-A03-avx2/g16/l9999.exe at Tue Oct 10 21:21:58 2017.
I have tried different IOp, but it does not work.
Any help wiil be appriciated
my input:
%Oldchk=/home/sorozhkova/Gaussian/BIOP/BIOP.chk
%Chk=/home/sorozhkova/Gaussian/6.chk
#P B3LYP/ChkBasis Geom=AllCheck Guess=(Read,Only) Density=(Check,Transition=6) Pop=(Orbitals,NTO,SaveNTO)
Link 9999 error happens due to Finalizes calculation and output. Did you check the same calculation working fine in G09? May be the calculation is not getting the file for writing NTO output.
I know the problem. I used key word formcheck, but in G16 it does not work anymore. You can only use formchk program in order to make fchk
I had same errors when I did NTO analysis using G16. I tried different ways to make it works with G16 but couldn't. So, I used G09 to do my calculations and everything went well. Maybe, this happened due to unfixed bugs in G16, not sure.
Multiwfn (http://sobereva.com/multiwfn) fully supports NTO analysis based on G16 output, you will find carrying out NTO analysis using Multiwfn is easier than using Gaussian itself, especially if you want to obtain NTOs for a batch of excited states. Example of NTO analysis can be found in Section 4.18.6 of Multiwfn manual.
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