[molpro-user] two questions about virtual orbitals

[Dan Kats]

Dear Karl

You can "freeze" the orbitals by setting them to zero in matrop, e.g.
for orbital 10.1:

hf
{matrop
LOAD,orbs,ORB,2100.2
ADDVEC,orbs,10.1,orbs,10.1,-1
SAVE,orbs,2100.2,ORBITALS
}

and then run ccsd calculation without orbital orthogonalization:
{ccsd
thresh,orth=false
}

http://www.molpro.net/pipermail/molpro-user/2012-December/005147.html

Best wishes
Daniel

2013/11/6 Peterson, Kirk <kipeters at wsu.edu>:
> Hi Karl,
>
> sorry, no way to freeze virtuals in Molpro. I think also no on your 2nd
> question.
>
> best,
>
> -Kirk
>
> On Nov 6, 2013, at 6:23 AM, Irikura, Karl K. Dr. <karl.irikura at nist.gov>
> wrote:
>
> Hi,
>
>
>
> Is there a way to freeze virtuals in CCSD calculations?  I’d like to compare
> valence-space FCI and CCSD.
>
>
>
> Also, is there a way to improve the virtuals (like IVO), to make them better
> correlating orbitals?  Then I might not need orbital optimization before
> attempting the above.
>
>
>
> Thanks for any tips!
>
>
>
> Karl
>
>
>
>
>
> -------------------------------------------------------------------
>
> Dr. Karl K. Irikura
>
> National Institute of Standards and Technology
>
> 100 Bureau Drive, mail stop 8320
>
> Gaithersburg, MD 20899-8320
>
> voice:  301-975-2510   fax:  301-975-3670
>
> email:  karl.irikura at nist.gov
>
> http://www.nist.gov/mml/csd/informatics_research/index.cfm
>
> -------------------------------------------------------------------
>
>
>
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