[molpro-user] noncanonical orbitals in CCSD-F12

Mariusz Radon mariusz.radon at gmail.com
Sat Feb 16 18:44:09 GMT 2013

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

Kind regards,
Mariusz Radon

Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland

More information about the Molpro-user mailing list