[molpro-user] MULTI ms2 error
kipeters at wsu.edu
Mon Dec 8 21:47:59 GMT 2008
if you are optimizing the CASSCF using a CSF basis you cannot state-
average states of different
spin multiplicity. In order to do this you need to use the (default)
determinant method, i.e., completely
remove your config,csf line.
On Dec 8, 2008, at 5:40 AM, Cristopher Camacho wrote:
> Dear All,
> I have been trying to run a CASSCF calculation with Molpro 2008.1
> using the following input
> but it always crashes with the following error
> ? Error
> ? illegal ms2
> ? The problem occurs in cicon
> I can't really see any error in my input, can anyone give me a hint
> as of what is going on here?
> Thanks a lot.
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