[molpro-user] unrestricted local ccsd(t) ?

[Fedor Goumans]

Dear all,

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:

rhf
df-lccsd(t)
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,
Fedor