PyQuante: Quantum Chemistry in Python
Project description
- PyQuante is an open-source suite of programs
for developing quantum chemistry methods. The program is written in the Python programming language, and has many ‘rate-determining’ modules also written in C for speed. The resulting code is not nearly as fast as Jaguar, Gaussian, or GAMESS, but the resulting code is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine. More information, including links to the download page, is available at http://pyquante.sourceforge.net.
