I'm Lukas, a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry. I also often come up with silly ways to parallelize unnecessary steps and scripts.
lukaswittmann / qube Goto Github PK
View Code? Open in Web Editor NEWQUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.