Posted by yqzhang on February 10, 2017 at 07:45:36:
How to use XMS-CASPT2 in the latest version Molcas 8.1? Thank you in advance.
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if B is 1s22s22p1, what is Li?
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Comments: : How to use XMS-CASPT2 in the latest version Molcas 8.1? Thank you in advance.