[molpro-user] CCSD(T) calculation

Gerald Knizia knizia at theochem.uni-stuttgart.de
Tue Apr 14 12:35:14 BST 2009

On Monday 13 April 2009 16:37, zhendong zhao wrote:
> hf                        !closed-shell scf
> rccsd(t)                   !do ccsd(t) calculation

Apart from the spherical/cartesian issue: RCCSD(T) actually runs a open-shell 
CCSD calculation (RHF-RCCSD, partially restricted open-shell CCSD). If you 
are just interested in closed-shell molecules, using the "ccsd(t)" command on 
its own will make the calculations faster.
Gerald Knizia

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