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sabia-group / gensec

A program for sampling the conformational space of flexible molecules with respect to specified surroundings.
https://sabia-group.github.io/gensec/
GNU Lesser General Public License v2.1
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Combining of the different Hessian parts #3

Closed maksimovdmitrii closed 3 years ago

maksimovdmitrii commented 3 years ago

Separation of the parts of the Hessian and applying it to different parts of the system should show performance gain for geometry optimization. Inclusion of vdW part should be beneficial for the weekly bonded vdW adsorbates

maksimovdmitrii commented 3 years ago

A combination of the parts of the Hessian is implemented with the use of the "update" procedure