[molpro-user] HF for low in SPIN states

Spas Stoychev spas.stoychev at pci.uni-heidelberg.de
Tue Jul 31 14:00:27 BST 2007

Dear MOLPRO users,

I am trying to calculate the triply ionized states of Ne2 with the UCCSD-T 
method using MOLPRO. 
I have a problem with the doublet states with three holes in three different 
orbitals, i.e. the low in spin configurations. The program cannot perform the 
Hartree-Fock calculationfor for these.
Is it possible to run RHF-UCCSD(T) for a low in spin state of a system in 

As far as I know the same problem existed in the previous version of  MOLPRO, 
but I hope that it is fixed now.

Other suggestions how to overcome this are welcomed, too.   

Thanks in advance,


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