Awesome

XLQC

My experimental quantum chemistry code. Illustrated with a Hartree-Fock SCF calculation of H2O. Now use GPU for two-electron integral calculations.

Reference material: "C++ Programming Tutorial in Chemistry" http://sirius.chem.vt.edu/wiki/doku.php?id=crawdad:programming

Integral subroutines taken from: "PyQuante: Python Quantum Chemistry" http://pyquante.sourceforge.net/

Refereces for Quantum Chemistry on GPU: a) ERI evaluation. http://pubs.acs.org/doi/abs/10.1021/ct700268q b) Direct SCF. http://pubs.acs.org/doi/abs/10.1021/ct800526s