ACPF

Posted by B. Hajgato on April 08, 2003 at 15:52:51:

Hello,

I am calculating open shell singlets with MR-ACPF (2 orbitals, 2 electrons).
If I use CAS(2,2) reference wawefunction I get different result then in case of RHF reference wawefunction. The enery difference is about 2.4 kcal/mol. Which result is correct?

e-mail: hajgato(at)iris.inc.bme.hu

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• ACPF Per Ake Malmqvist 16:19:07 4/08/03 (0)

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: Hello, : I am calculating open shell singlets with MR-ACPF (2 orbitals, 2 electrons). : If I use CAS(2,2) reference wawefunction I get different result then in case of RHF reference wawefunction. The enery difference is about 2.4 kcal/mol. Which result is correct? : e-mail: hajgato(at)iris.inc.bme.hu