[molpro-user] (no subject)

[Eduardo Solis Céspedes]

Dear Molpro users,
I'm new in molpro.
All the test that I try fail with my molecule.
I'm try with  [UF6]- (uranium V) an scf, casscf, caspt2, mrci and nothing
is working for me.
Any suggestions or help, please?
Best Regards to all

This is a sample after many tests.

***,U(V)F6 free ion

memory,3000,m

gthresh,energy=1d-7

gprint,basis,orbital,civector

ang


nosym


geometry={

U    1.16416 4.99619 13.17970

}


basis={

U=def2-TZVPP

!set,jkfit

!U=def2-TZVPP/JKFIT

}

hf;

!{rhf,maxit=1

!wf,87,1,1

!occ,7;

!closed,80;

!}
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