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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-04-10 13:02:24
- vkj
- Member
- Registered: 2019-04-10
- Posts: 29
Read Hessian(numerical frequency) from HDF5
Dear molcas users,
How can i read the hessian from the .h5 file produced by slapaf at the end of numerical freq calculation ?
My aim is start to start an optimization , and use RUNOLD and OLDForce to read hessian from a previous frequqncy calculation. I try to link/copy the *slapaf.h5 as RUNOLD , but molcas complains it to be not a valid runfile.
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#2 2019-04-10 14:35:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Read Hessian(numerical frequency) from HDF5
HDF5 is still pretty much a work in progress in all modules, and there is very limited support in SLAPAF. You could try manually writing the Hessian with FCON.
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