title: Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach.
abstract: 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.
authors.affiliation: CNRS, Laboratoire de Chimie Physique (UMR 8000), Université Paris-Sud, F-91405 Orsay, France.
authors.forename: Mamadou
authors.initials: M
authors.lastname: Ndong
authors.forename: Loïc
authors.initials: L
authors.lastname: Joubert-Doriol
authors.forename: Hans-Dieter
authors.initials: HD
authors.lastname: Meyer
authors.forename: André
authors.initials: A
authors.lastname: Nauts
authors.forename: Fabien
authors.initials: F
authors.lastname: Gatti
authors.forename: David
authors.initials: D
authors.lastname: Lauvergnat