[molpro-user] CCSDT applicability parameter?

[Benj FitzPatrick]

Stephen,
Just as in MCSCF/MRCI you can feed in whatever orbitals you like using the save
and orbital cards.  That being said, if CCSD(T) is placed right after a HF
calculation it will read in the most recent orbitals corresponding to the
specified basis set (namely, the HF orbitals just calculated).

WF works just like before (this is true for any molpro calc), but CCSD(T) is
single reference so state isn't applicable.  If you want to calculate excited
states with CCSD(T) you will have to use the EOM variant.
Thanks,
Benj

---- Original message ----
>Date: Wed, 7 Oct 2009 11:53:38 +0100
>From: "Stephen Harrison" <stephen.harrison at ucl.ac.uk>  
>Subject: Re: [molpro-user] CCSDT applicability parameter?  
>To: "Benj FitzPatrick" <benjfitz at uchicago.edu>
>
>Dear Benj,
>
>Thanks very much for all that info, I've never run a CCSD-type calculation
>before, does this take place straight after an HF calc to make use of the
>orbitals? Also do all the standard cards like WF,STATE, etc work as per an
>MCSCF/MRCI calc (so I dont have to change any of them)?
>
>Thanks again,
>Stephen
>
>
>
>> Stephen,
>> Yes, and there are really two indicators, the T1 and D1 diagnostics.  You
>> should
>> see them on the right hand side after the CCSD iterations (before the
>> triples).
>>  The ratio of the two is also useful (this is in one of the more recent
>> papers,
>> with the original one, regarding the T1 diagnostic, being cited in the
>> manual).
>> Thanks,
>> Benj
>>
>> ---- Original message ----
>>>Date: Tue, 6 Oct 2009 11:30:14 +0100
>>>From: "Stephen Harrison" <stephen.harrison at ucl.ac.uk>
>>>Subject: [molpro-user] CCSDT applicability parameter?
>>>To: molpro-user at molpro.net
>>>
>>>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
>>>
>>>Work Tel: +44 (0)20 7679 (ext.3476)
>>>Mob: 07790 242 874
>>>
>>>
>>>_______________________________________________
>>>Molpro-user mailing list
>>>Molpro-user at molpro.net
>>>http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
>-- 
>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
>
>