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open-shell singlet MRCCSD?

  • irikura
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4 years 4 months ago #970 by irikura
open-shell singlet MRCCSD? was created by irikura
Hi,
Is it possible to use scftype=MCSCF to do SSMRCCSD (etc.) calculation on an open-shell singlet? If so, it might be helpful to have an example such as oxygen (atomic 1D or molecular 1Delta). My attempts yield failures such as "Invalid spatial symmetry!" and "end-of-file during read, unit 555".

Thanks for any hints!
Karl

P.S. It may be irrelevant, but my system is atomic platinum (with an external electric field).
mem=8GB
cmpgrp=C2v
core=corr

basis=aTZPP
ecp=atomtype
Pt:ECP-60

# applied field
epert=1
z 0.

# mcscf reference for 1D (d9s1)
docc=4,2,2,0
mact=1,0,0,1
mult=1
symm=4

calc=CCSD
scftype=MCSCF

geom
Pt

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