[molpro-user] CCSDT applicability parameter?

[Grant Hill]

Dear Stephen,

Perhaps it is the T1 and D1 diagnostics that you're referring to? See,  
for example, cpl 328 (2000) 431 (for D1).

HTH,

Grant


On 6 Oct 2009, at 03:30, Stephen Harrison wrote:

> 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
> UCL
>
>
> -- 
> 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
>
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