[molpro-user] noncanonical orbitals in CCSD-F12

Kirk Peterson kipeters at wsu.edu
Sat Feb 16 21:59:39 GMT 2013

Dear Mariusz,

I'm interested in what the real experts have to say, but we have used pseudo-canonical orbitals (from CASSCF) in CCSD-F12 before and they (seem to) work fine. The "trick" is to pass the orbitals through a single iteration of the HF program in order to get some of the information that Molpro requires for F12, e.g.


I'm not sure if this same procedure is valid for KS orbitals though.

best regards,


On Feb 16, 2013, at 10:44 AM, Mariusz Radon <mariusz.radon at gmail.com> wrote:

> Dear Colleagues:
> Can anyone tell me whether the current implementation of CCSD-F12 in
> Molpro is compatible with use of noncanonical orbitals, in particular
> Kohn-Sham orbitals from preceding DFT calculations?
> Many authors have used KS orbitals in coupled cluster calculations; they
> can often be regarded as a cheap replacement of Brueckner orbitals. In
> Molpro this approach works nice for "ordinary" CCSD, but how about
> explicitly correlated (F12) calculations? Thank you in advance for your
> reply.
> Kind regards,
> Mariusz Radon
> -- 
> Dr Mariusz Radon, Ph.D.
> Coordination Chemistry Group
> Faculty of Chemistry
> Jagiellonian University
> ul. Ingardena 3, 30-060 Krakow, Poland
> http://www.chemia.uj.edu.pl/~mradon
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