Author Topic: Geometry optimization of an excited state  (Read 959 times)

dbk80

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Geometry optimization of an excited state
« on: October 11, 2016, 01:43:19 pm »
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

dbk80

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Re: Geometry optimization of an excited state
« Reply #1 on: October 12, 2016, 10:23:09 am »
Problem solved! the -ex flag in jobex command line was incorrect. jobex -level=cc2 works just fine