[molpro-user] About non-HF orbitals used in CCSD(T) calculation
chenh at yfaat.ch.huji.ac.il
Mon Dec 21 17:56:26 GMT 2009
Dear Molpro users,
I have two questions concerning the use of non-HF orbitals in CCSD(T)
and CCSD(T)-F12 calculations.
The first question is if it is possible in MOLPRO2009 to use non-HF
orbital (DFT orbital for example) in UCCSD(T) calculation,
since there are this kind of practices for transition metal containing
systems. I know generally it is of no problem for coupled
cluster calculation to use non-HF orbital, but my question is if MOLPRO
also permit this. In manual I fail to get information about this.
My second question is that if it is possible in MOLPRO2009 to use
non-HF orbital in UCCSD(T)-F12 calculation. In manual, I noticed
a sentence read "The MP2-F12, CCSD-F12, and UCCSD-F12 methods must use
conventional (non-density fitted) spin-restricted Hartree-Fock
reference functions (HF or RHF)." in part 30.1. Does this mean that only
HF orbital could be used?
Thank you for your answer of my questions above.
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