Posted by LluÃs Blancafort on September 13, 2011 at 10:51:26:
Hi,is there a way to obtain the Mulliken charges from the PM-CASCI wave function obtained from MS-CASPT2?
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if B is 1s22s22p1, what is Li?
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Comments: : Hi, : is there a way to obtain the Mulliken charges from the PM-CASCI wave function obtained from MS-CASPT2?