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PyQuante: Python Quantum Chemistry

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.

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MOLCAS: Quantum Chemistry Software

MOLCAS is a quantum chemistry software developed by scientists to be used by scientists. The authors have tried in MOLCAS to assemble their collected experience and knowledge in computational quantum chemistry. MOLCAS is a research product and it is used as a platform by the scientists in the MOLCAS network in their efforts to develop new and improved computational tools in quantum chemistry. Several of the codes in the software have newly developed features and the user should not be surprised if a bug is found now and then.

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