iOpenShell » Electronic Structure and Quantum Chemistry » EOM-IP-CCSD in g09?

EOM-IP-CCSD in g09?

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Member
Registered: Jan 2015
Posts: 1
Hello all,

I have read some papers recently and some people seem to have been able to calculate ionization potentials with EOM-IP-CCSD but I cannot find any details anywhere that this is actually an available feature in gaussian. Thus, I have not been able to perform these calculations with gaussian. Does anyone know how to perform said calculations in gaussian or is it not actually implemented?

Thanks
Member
Registered: Nov 2017
Posts: 1
You can use the command line #method/basis-set opt(readoptimize)freq
spin,multiplicity
geometry specification
noatoms atoms=H. You need to perform 2 calculation one with frozen atoms and other with energy or freq
Member
Registered: Aug 2019
Posts: 2
Here is a quick tutorial that will help you to make your way through the first steps of computational chemistry using Gaussian 09W software. You may take few times to find the performance.
https://docsbay.net/gaussian-09w-tutorial

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