338 Database entries


Ratings:    3  votes
Please vote:   

OS: Linux, ...

License: Freeware

PyQuante is an open-source suite of programs for developing quantum chemistry methods.

The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed. The resulting code, though not as fast as Jaguar, NWChem, Gaussian, or GAMESS, 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.

Current features

Hartree-Fock: Restriced closed-shell HF and unrestricted open-shell HF;
DFT: LDA (SVWN, Xalpha) and GGA (BLYP) functionals;
Optimized-effective potential DFT;
Two electron integrals computed using Huzinaga, Rys, or Head-Gordon/Pople techniques; C and Python interfaces to all of these programs;
MINDO/3 semiempirical energies and forces
CI-Singles excited states
DIIS convergence acceleration
Second-order Moller-Plesset (MP2) perturbation theory.