MP2 for Cl atoms(doublets in general)
David_Robichaud at excite.com
Mon Jan 29 22:42:03 GMT 2001
I have recently been trying to use molpro to calculate MP2 and CCSD(T)
energies for radicals (using Cl atom to figure the ins and outs). I cannot
seem to get the calculations to enter the MP2 program, and the UCCSD(T)
gives me energies that are not consistent with those I get from Gaussian.
Is there a special way of dealing with open shell molecules?
Any suggestions/help you can give would be greatly appreciated.
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