[molpro-user] unrestricted local ccsd(t) ?
fedor.goumans at googlemail.com
Fri Aug 21 13:13:17 BST 2009
Is it possible to perform (density fitted) local ccsd(t) for an open
shell wavefunction? If so what would be the appropriate keyword?
Things like df-ulccsd(t), df-luccsd(t) are not recognised keywords.
If I use:
for a 43-electron system, molpro crashes in the CCSD programme with:
NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS
FOR CCSD. NELEC= 43 NCORE= 6 NCLOS= 16 NOCC= 22 MS2= 1
Thanks in advance for your help,
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