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9.5 CASSCF and MRCI

Perhaps you want to do a CASSCF and subsequent MRCI for comparison. The following uses the full valence active space in the CASSCF and MRCI reference function.

Input: h2o_mrci_vtz.com

Output: h2o_mrci_vtz.out



molpro@molpro.net
Oct 10, 2007