I wonder to know how to carry out spin-flip calculations with Turbomole 6.4?
I cannot find "spin-flip" option in define, thus I first setup a "ucis" calculation then modify the "$scfinstab ucis" to "$scfinstab spinflip", however, the escf exited with the following erros:
SPECIFICATION INCORRECT:
specify after $scfinstab:
triplet or singlet or non-real or dynpol or
polly or hyperpol or rpas or rpat or urpa or
ciss or cist or ucis
MODTRACE: no modules on stack