Hello everyone,
I want to use energy decomposition analysis based on the atom fragmentation
in gaussian g09.
Can anybody tell me how to do it? What is the keyword?
EDA (NEDA) is done through the NBO program. If I'm not mistaken NBO version3 (which is built into g09) does not support it. NBO version 6 does support it and g09 does have interface to it through population keyword, but you need the NBO6 software itself (not free).
It is not going to be very easy to do it in G09 using NBO. You can switch to some other free codes like Gamess or PSI4. But I did not understand the part of your question quoted "based on the atom fragmentation".
if your molecule don't need ECP basis set, you can try PSI4 software. It's very easy to use. If you came acroos porblem ,you can contact me.
if you want to use SAPT by the GAMESS and SAPT2012,keep in mind the SAPT2012 just support the old version of GAMESS
Can we compare the results obtained by SAPT(0) by Psi4 and EDA-NOCV by ADF?
I mean, I want to compare the energy values (Electrostatic, Dispersion) obtained by EDA-NOCV method with SAPT method. I do not have ADF, but I have Psi4.
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