[molpro-user] CCSDT applicability parameter?

Stephen Harrison stephen.harrison at ucl.ac.uk
Tue Oct 6 11:30:14 BST 2009

Dear User list,

Someone has informed me that contained within Molpro is a parameter which
gives a numerical indication as to how useful a CCSD (and variants
thereof) calculation is for a particular molecule. i.e. It really is most
useful when there is purely 1 electronic configuration thats dominant. I
have never carried out any CCSD calculations in molpro before, does this
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

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