If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

open-shell singlet MRCCSD?

  • irikura
  • Topic Author
  • Offline
  • New Member
  • New Member
More
3 years 8 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

Please Log in or Create an account to join the conversation.

Time to create page: 0.037 seconds
Powered by Kunena Forum

MRCC Login