moritzgubler

Numerical problems with relativistic zora calculations

7

Hi I recently noticed, that I am not able to converge zora calculations with tight precisions. The problem is the following: consider the input file ``` world_prec = 1.0e-6 world_unit...

Surface forces

14

This is my implementation of the idea I had of calculating forces with surface integrals. It works quite well and the forces are more accurate. Also, mrchem struggles to compute...

Feature/spherical harmonics

1

Hi I used Horton: [documentation](https://theochem.github.io/horton/2.0.1/tech_ref_gaussian_basis.html#transformation-from-cartesian-to-pure-basis-functions), [conversion tool](https://github.com/theochem/horton/blob/master/tools/harmonics.py) to construct the conversion coefficients from cartesian to spherical gaussian orbitals. Using these coefficients I implemented `def add_spherical_gto(self, c, alpha, l, m):` in...