How to import Hessian from another program?

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Dear NWchem comminity,

I wonder if there is a way to import Hessian matrix from other programs? It would be useful, for example, in location of the transition states by Driver, when numerical DFT hessians are too costly to do by NWchem itself.
Could you please advice, how to do this? Thank you very much!

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With best regards,
Grigory Shamov

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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One could do this. The hessian file is a ASCII file with the lower triangle. If you want to try this, simply generate a hessian with NWChem for a small system and one with the other program to see how they match up.

Bert


Quote: Mar 21st 7:06 pm
Dear NWchem comminity,

I wonder if there is a way to import Hessian matrix from other programs? It would be useful, for example, in location of the transition states by Driver, when numerical DFT hessians are too costly to do by NWchem itself.
Could you please advice, how to do this? Thank you very much!

--
With best regards,
Grigory Shamov

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Thank you, I will try!

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With best regards,
Grigory Shamov


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