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#1 2017-01-23 15:02:34
- Konstantin Falahati
- Member
- Registered: 2016-12-13
- Posts: 3
printing entries of the hessian
Dear Molcas Team!
We tried to request the Hessian printout after a state-average CASSCF calculation using &MCKINLEY (via Perturbation=Hessian and SHOWHessian). Unfortunately, the entries are not printed in the output along with the frequencies and cartesian displacements of the individual normal modes, are they stored somewhere else? Maybe we've overlooked some input specifications? We were able to request gradients which are printed in &ALASKA.
Many thanks in advance!
Konstantin
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#2 2017-01-23 16:30:08
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: printing entries of the hessian
With state-average CASSCF, I'm afraid the Hessian calculation is numerical and not readily available, as far as I know (except indirectly through frequencies and normal modes).
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