CASPT2 methode for nwchem
Just Got Here
12:52:48 AM PDT - Sun, Apr 28th 2013
Hi,

is it planed to implement the CASPT2 methode in nwchem in
the near future?

Cheers,

Thorsten

Forum Vet
9:10:47 AM PDT - Tue, Apr 30th 2013
Thorsten,

We are working on the implementation of a fast CASSCF, RASSCF, GASSCF implementation with Laura Gagliardi from Minnesota. Our hope is that GASSCF will be able to achieve the accuracy of CASPT2.

Bert


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