[molpro-user] CCSDT applicability parameter?
jghill at wsu.edu
Tue Oct 6 15:12:42 BST 2009
Perhaps it is the T1 and D1 diagnostics that you're referring to? See,
for example, cpl 328 (2000) 431 (for D1).
On 6 Oct 2009, at 03:30, Stephen Harrison wrote:
> Dear User list,
> Someone has informed me that contained within Molpro is a parameter
> gives a numerical indication as to how useful a CCSD (and variants
> thereof) calculation is for a particular molecule. i.e. It really is
> useful when there is purely 1 electronic configuration thats
> dominant. I
> have never carried out any CCSD calculations in molpro before, does
> indicator appear automatically?
> Thanks very much indeed,
> Stephen Harrison
> Stephen Harrison, Msci.
> stephen.harrison at ucl.ac.uk
> stephen at quantemol.com
> Department of Physics & Astronomy,
> University College London,
> Gower Street,
> London WC1E 6BT, UK
> Work Tel: +44 (0)20 7679 (ext.3476)
> Mob: 07790 242 874
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user