Hessian calculation in QM

briling / qm

Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"

https://doi.org/10.1063/1.5000525

MIT License

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Open chrinide opened 2 years ago

chrinide commented 2 years ago

Dear Ksenis,

It is possible to get Hessian calculation in QM?

briling commented 5 days ago

Hi @chrinide

Sorry I never saw the issue and assume you are not interested anymore...

Still, the analytical Hessian would be very cumbersome to implement, but I can add a numerical one (if it's still needed)