FreemanTheMaverick

Pinned Repositories

libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Language:C++218 25 20396
Chinium
A computational quantum chemistry package
Language:C++20
geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
Language:Python00
GVPW
Harnessing GaussView as a modeling and visualization tool for PWscf
Language:Shell21
libmsym
molecular point group symmetry lib
Language:C72 12 2633
bagel
Brilliantly Advanced General Electronic-structure Library
Language:C++92 25 27144
sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Language:Python59 14 9131
EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Language:Python25 2 32

FreemanTheMaverick's Repositories

FreemanTheMaverick/Chinium
A computational quantum chemistry package
Language:C++20
FreemanTheMaverick/GVPW
Harnessing GaussView as a modeling and visualization tool for PWscf
Language:Shell21
FreemanTheMaverick/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
Language:Python00