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出典:『Wikipedia』 (2011/02/10 14:39 UTC 版)

英語による解説

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PyQuante is an open-source (BSD) suite of programs for developing quantum chemistry methods using Gaussian type orbital (GTO) basis sets. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed, and also uses and requires the NumPy linear algebra extensions to Python. The resulting code, though not as fast as other quantum chemistry programs, 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.