Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3675163
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Funding
- German science foundation [DFG/ANR-09-BLA-0417]
- French science foundation [DFG/ANR-09-BLA-0417]
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We develop a new general code to automatically derive exact analytical kinetic energy operators in terms of polyspherical coordinates. Computer procedures based on symbolic calculations are implemented. Sets of orthogonal or non-orthogonal vectors are used to parametrize the molecular systems in space. For each set of vectors, and whatever the size of the system, the exact analytical kinetic energy operator (including the overall rotation and the Coriolis coupling) can be derived by the program. The correctness of the implementation is tested for different sets of vectors and for several systems of various sizes. (C) 2012 American Institute of Physics. [doi:10.1063/1.3675163]
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