Adrian Roman
Adrian Roman
As described in this tutorial: https://github.com/CrawfordGroup/ProgrammingProjects/tree/master/Project%2313
Together with some other things (not only time dependent but also time independent), they are for example briefly described in 'Introduction to the calculation of molecular properties by response theory'...
Similar, but more complex, with what it's already implemented in python: https://github.com/aromanro/PythonCompphys/blob/master/Car-Parrinello.ipynb The complexity stems from those derivatives, that's what stopped me to implement it first here. It's way simpler...
Having this https://github.com/aromanro/HartreeFock/issues/16 implemented, vibrational modes and frequencies could be computed. It could even go further, computing line intensities.
Having this https://github.com/aromanro/HartreeFock/issues/16 implemented, it's just an optimization problem. The code could compute the molecule structure.
The derivatives could be computed numerically (central difference would be my choice). In fact, they could be computed 'analytically', but I don't think I would use that method for this...
Another one possible: https://en.wikipedia.org/wiki/GW_approximation There are plenty of articles on this (for example: https://aip.scitation.org/doi/10.1063/1.4718428) and a good book, "Interacting Electrons: Theory and Computational Approaches" by Richard Martin et al.
Another thing that probably won't happen soon - but it's something that is possible - is to add DFT to the project.