Questions tagged [geometry-optimization]

Questions about finding the molecular or material geometry that has the lowest energy.

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Using "soft" constraints / bias in geometry optimization?

I study molecules weakly bound to nanoclusters and surfaces. During geometry optimization, I often run into problems like for example a small metal cluster behave nicely and has a given, stable ...
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How to optimize the geometry of beta PHB in VASP?

I would like to calculate the elastic constants of beta PHB. From this paper. I know that it has P3221 space group. The beta PHB has upward and downward chains, which exist at one lattice site with 50%...
5
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How to calculate energy gradient and Hessian with respect to only a few internal coordinates using Gaussian?

I would like to form the (numerical) gradient and the Hessian of the total electronic energy with respect only to a few internal coordinates (namely, the six intermolecular coordinates of a weakly ...