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

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