search

pyscf / pyscf

Python module for quantum chemistry
Apache License 2.0
1.15k stars 546 forks source link

Expression for energy gradient in hf/dft #2140

Open computative opened 2 months ago

computative commented 2 months ago

Hello there,

I'm trying to read the code to determine which analytical expression is used for the energy gradients for dft. I have the impression that the bulk of the work happens in GradientsBase. But I don't know all the methods well enough to work out the formulas that have been programmed (in reasonable time; say in less than a few days).

So it would be helpful if you could provide the equation that is being used to calculate the forces for dft. I'd like to use pyscf for my project, but I need to understand how the forces are calculated.

Thanks for reading

fishjojo commented 2 months ago

you may refer to this paper https://doi.org/10.1063/1.464906

computative commented 2 months ago

Thanks for your message. Is it equation 9 that you have programmed in there for the dft energy gradient?