TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: dbk80 on October 11, 2016, 01:43:19 PM
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Hi,
I'm trying to optimize the geometry of an excited state and I the job keeps failing.
I'm running JOBEX using the following line: jobex -ex -level=cc2
This is (a part of) my input file:
$freeze
implicit core= 6 virt= 0
$cbas file=auxbasis
$ricc2
cc2
conv= 7.00
geoopt model=cc2 state=(a 1)
$excitations
irrep=a1 multiplicity= 1 nexc= 1 npre= 0 nstart= 0
spectrum states=all operators=xdiplen,ydiplen,zdiplen
exprop states=all relaxed operators=xdiplen,ydiplen,zdiplen
$response
semicano
fop relaxed operators=xdiplen,ydiplen,zdiplen
I'm using TURBOMOLE 6.6.
The error that I get is:
MISSING SPECIFICATION:
specify $scfinstab rpas or rpat or urpa or
ciss or cist or ucis or dynpol or polly;
What am I doing wrong??
Thank you in advance
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Problem solved! the -ex flag in jobex command line was incorrect. jobex -level=cc2 works just fine