[molpro-user] Molpro-user Digest, Vol 80, Issue 11

[G Mahesh]

Have you tried increasing the shift value 0.2 to 0.3 as the error suggested?

Mahesh

On Wed, Mar 18, 2015 at 5:30 PM, <molpro-user-request at molpro.net> wrote:

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>    1. Negative denominators were detected (behnam nikoobakht)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 17 Mar 2015 18:55:16 +0000 (UTC)
> From: behnam nikoobakht <bnikoobakht at yahoo.com>
> To: "Molpro-user at molpro.net" <Molpro-user at molpro.net>
> Subject: [molpro-user] Negative denominators were detected
> Message-ID:
>         <269910012.1779946.1426618516999.JavaMail.yahoo at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I am doing RS2C caclaution. I have problem with RS2C method.? this is my
> input:
> ***,test
> ?gprint,basis
> ?gexpec,dm,sm,qm
> ????????????????????????????????????????????????????????????????????????????????
> !
> ?basis={C=cc-pCVTZ;H=cc-pVTZ}
> ?geometry={
> ?angstrom
> ...10 atoms
> }?hf
> ?wf,29,4,1;
> ?orbprint,50
> ?{multi;occ,7,2,6,2
> ?closed,5,0,5,0
> ?wf,29,4,1;wf,29,2,1;wf,29,1,1;state,3;wf,29,3,1;state,2
> ?natorb,ci,print;
> ?thresh,0.03
> ?orbprint,20}?{rs2c,nocheck
> ?wf,29,4,1;
> ?orbital,ignore_error;
> ?state,1,1
> ?thresh,printci=0.03
> ?print,ref=0,ref=1}
> ?{rs2c,nocheck,shift=0.20
> ?wf,29,2,1;
> ?orbital,ignore_error;
> ?state,1,1
> ?thresh,printci=0.03
> ?print,ref=0,ref=1}
> ?{rs2c,nocheck,shift=0.20
> ?wf,29,1,1;
> ?orbital,ignore_error;
> ?state,3,1,2,3
> ?thresh,printci=0.03
> ?print,ref=0,ref=1}
> ?{rs2c,nocheck,shift=0.20
> ?wf,29,3,1;
> ?orbital,ignore_error;
> ?state,2,1,2
> ?thresh,printci=0.03
> ?print,ref=0,ref=1}
> ----Then I have the following error:
> ?Negative denominators were detected.
> ?Inspect the output and use a level shift to remove them.
> ?In alternative, if negative denominators only
> ?appeared in spaces S0 and/or I0, the hybrid
> ?functional CIPT2 (MRCI+CASPT2) can be used.
> Is there any suggestion?
> Thank you very much in advance
> Behnam
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