About G1 to G3 Fock type with CD in CASPT2


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Posted by Hui Chen on June 15, 2009 at 20:56:56:

Dear Developers,
I am using MOLCAS to do CASPT2 calculation with Cholesky Decomposition. However, it seems that with
CD I can not use G1 to G3 Fock matrix definition, which is very important for me, because the default
IPEA one works badly for my system (transition metal containing), and g1 to g3 series is likely to work well after analysis of the IPEA result. So why isn't G1 to G3 Fock matrix definition implemented with CD?

Thank you

Chen


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