[molpro-user] CCSD errors for singlet state with unpaired electrons
kipeters at wsu.edu
Tue Jul 29 22:06:07 BST 2014
sorry, the open-shell CCSD program can only be used for high-spin open-shell systems.
On Jul 29, 2014, at 9:00 AM, Hoffman, Gerald <GHOFFMAN at edinboro.edu<mailto:GHOFFMAN at edinboro.edu>> wrote:
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:
However, when trying to apply either rccsd or uccsd, one of two things happen. When the command used is:
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?
Gerald J. Hoffman, Ph. D.
Associate Professor of Chemistry
Edinboro University of Pennsylvania
230 Scotland Road
Edinboro, PA 16444
ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>
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