Posted by Dongxia on June 01, 2006 at 19:06:34:
I would like to know if MOLCAS allows to perform the calculation on CASPT2 one-body spin density matrix?
Thanks in advance for your help.
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if B is 1s22s22p1, what is Li?
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Comments: : I would like to know if MOLCAS allows to perform the calculation on CASPT2 one-body spin density matrix? : Thanks in advance for your help.