| 3:04:54 AM PST - Fri, Feb 13th 2015 |
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Dear NWChem developers and users,
I would like to ask the following questions:
1. Can one use MRCC module to calculate energies of even-electron triplets, quintets, etc.?
2. Can one perform NBO analysis based on MRCC in particular and TCE in general (CCSD(T), QCISD, etc.) calculation results?
3. If the answer for the first question is "yes", then is it acceptable to compare singlet and triplet MRCC energies? Is there any way to choose active spaces for singlet and triplet states in such a way that the bias associated with different active spaces will be small or vanishing?
With best regards,
Mpol
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