Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

作者：Ndong Mamadou^*; Joubert Doriol Loic; Meyer Hans Dieter; Nauts Andre; Gatti Fabien; Lauvergnat David

来源：Journal of Chemical Physics, 2012, 136(3): 034107.

DOI：10.1063/1.3675163

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.

• 出版日期2012-1-21