[molpro-user] CCSD errors for singlet state with unpaired electrons

[Peterson, Kirk]

Dear Gerry,

sorry, the open-shell CCSD program can only be used for high-spin open-shell systems.

best,

-Kirk

On Jul 29, 2014, at 9:00 AM, Hoffman, Gerald <GHOFFMAN at edinboro.edu<mailto:GHOFFMAN at edinboro.edu>> wrote:


Dear Colleagues,



We are attempting a calculation, at the level of CCSD, on the species HON in the singlet state with two unpaired electrons.  This proceeds by first performing hf on HON in the lowest singlet state with all electrons paired (wf,16,1,0), followed by multi on the singlet state with two unpaired electrons (wf,16,2,0).  So far so good.  The input for these steps is:



{rhf;wf,16,1,0}

{multi;occ,7,2;closed,6,1;wf,16,2,0}



However, when trying to apply either rccsd or uccsd, one of two things happen.  When the command used is:



{rccsd;occ,7,2;closed,6,1;wf,16,2,0}



the calculation stops indicating that



NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.



The same thing happens for uccsd.



Is there any way to perform the calculation we want to perform?



Thank you.



Gerry Hoffman



Gerald J. Hoffman, Ph. D.

Associate Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444



814-732-2813



ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>


_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
http://www.molpro.net/mailman/listinfo/molpro-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140729/e7bef70c/attachment.html>