Python module for quantum chemistry
Role in this project:
Back-end Developer Contributions:9 reviews, 60 commits, 33 PRs in 4 years 7 months
Contributions summary:Nikolay primarily contributed to the PySCF library by modifying and enhancing the implementation of the multi-configurational self-consistent field (MCSCF) methods, specifically related to the analysis and canonicalization of molecular orbitals. The contributions include incorporating the `with_meta_lowdin` option for Mulliken analysis and canonicalization procedures, adding and modifying functions like `cas_natorb` and `canonicalize`. Further changes involved improvements to the Density Matrix Renormalization Group (DMRG) code and file reading for the IC-MP2 method.
python-modulesquantum-chemistry
Contributions:14 commits, 4 PRs, 3 pushes in 3 years 1 month