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#1 2024-04-09 11:19:49
- Simone
- Member
- Registered: 2024-04-09
- Posts: 1
Printing Hessian
Hello,
I would like to have my Hessian printed when running calculation with &CASPT2 and &MCKINLEY ( with SHOWHessian) but it seems like it is not working.
Should I change the input?
I also tried calculating it from frequencies and vectors but OpenMolcas ignores Traslations and Rotations, is there a way to print these entries?
Thank you all 
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#2 2024-04-09 15:55:18
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Printing Hessian
I don't think you can print the Hessian, but maybe you can read it from the slapaf.h5 file.
When computing (semi-)numerical Hessian, translations and rotations are explicitly excluded from the differentiation. If you want to compute them, you can probably add VARR and VART in GATEWAY.
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