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#1 2019-04-10 13:02:24

vkj
Member
Registered: 2019-04-10
Posts: 1

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: 506

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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