[molpro-user] rotatea & rotateb in ump2
kipeters at wsu.edu
Fri Mar 25 06:05:49 GMT 2011
Fellow Molpro users,
I'm working with another user who has posted previously to this list involving ump2 calculations. In this system there is an issue with the identity of the core orbitals, specifically in order to correlate the correct electrons one would like to swap some of the orbitals in and out of the core. In the ccsd program this has never been a problem for me, but it seems that in the UHF case the corresponding rotate commands are not present in the ump2 module. I thought perhaps I could use merge for this, but it also seems that merge will not let you output orbitals to set numbers other than 1 (so one can't save the alpha and beta orbitals to the same dump file). Is there any hope to accomplish this seemingly simple task? The annoying thing is that Gaussian automatically recognizes this particular problem and magically reorders the core orbitals in this case.
thanks in advance,
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