/sci/ - Science & Math

>>15639368
Sort of? Hartree-Fock is intractable in practice. VASP uses density functional theory to reduce the computational cost.
>Materials Modeling using Density Functional Theory by Feliciano Giustino
is a nice textbook about the theory of DFT, it's from a physics perspective but you can see how much would be useful for a chemist in picrel.
For using any DFT software you'll also need a firm grasp of the Linux command line. If you aren't a Linux user head over to >>>/g/fglt/ and follow the links in the OP.