DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules

Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ... Title of program: XPECT3 Catalogue Id: ADTH_v1_0 Nature of problem XPECT3 calculates expectation of geometrically defined operators using previously calculated wavefunctions. Versions of this program held in the CPC repository in Mendeley Data ADTH_v1_0; XPECT3; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)