QSimulate: Open source

Open sourced QSimulate programs for quantum chemistry.

United States of America

Pinned Repositories

bagel
Brilliantly Advanced General Electronic-structure Library
Language:C++96 25 27343
libslater
Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation
Language:C++31
smith1
Stone-age program for arbitrary-order CC and CC-F12 (2007-2009)
Language:Python21
smith2
Automated code generation program for general order CC and CC-F12 methods
Language:C++41
smith3
SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)
Language:C++109
zquatev
Diagonalization of quaternionic matrices to yield symmetry-adapted eigenvectors.
Language:C++7 5 57

QSimulate: Open source's Repositories

qsimulate-open/bagel
Brilliantly Advanced General Electronic-structure Library
Language:C++96 25 27343
qsimulate-open/smith3
SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)
Language:C++109
qsimulate-open/zquatev
Diagonalization of quaternionic matrices to yield symmetry-adapted eigenvectors.
Language:C++7 5 57
qsimulate-open/smith2
Automated code generation program for general order CC and CC-F12 methods
Language:C++41
qsimulate-open/libslater
Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation
Language:C++31
qsimulate-open/smith1
Stone-age program for arbitrary-order CC and CC-F12 (2007-2009)
Language:Python21