PC GAMESS-related discussion club

Kris
kwright06@qub.ac.uk

I am wanting to calculate a second order MRCI. The system has a reference CASSCF of 9 electrons in 12 orbitals resulting in more than 46000 references CSF's. Hence the total number of CSF's to use in the MRCI is over a 100 million. Is there any way of reducing this number of CSF without changing the size and occupation of the reference space?

I was thinking that by excluding those CSF's with a total contribution say less than 0.000001%, would be one solution but i'm not sure if this is possible.

Does anybody have any suggestions?

Thanks

Kris

kwright06@qub.ac.uk