Repositories tagged with "quantum-chemistry-programs"
iodata
theochem
โPython library for reading, writing, and converting computational chemistry file formats and generating input files.โ
mlatom
dralgroup
โAI-enhanced computational chemistryโ
HartreeFock
aromanro
โA program implementing the HartreeโFock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitalsโ