DVR3D: for the fully pointwise calculation of ro-vibrational 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. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs use...

Title of program: ROTLEV3
Catalogue Id: ADAL_v1_0

Nature of problem
ROTLEV3 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates [1].

Versions of this program held in the CPC repository in Mendeley Data
adal_v1_0; ROTLEV3; 10.1016/0010-4655(94)00139-S
adal_v2_0; ROTLEV3; 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)

摘要
DVR3D程序套件用于计算旋转和振动三原子分子的能级、波函数，以及在适当的情况下计算偶极跃迁矩。必须提供势能，以及在必要时偶极表面。程序采用精确的（在Born-Oppenheimer近似下）哈密顿量，提供Jacobi或Radau内部坐标以及多个固连轴的选择。旋转激发态通过高效的二步算法进行处理。程序使用...

程序名称：ROTLEV3
目录编号：ADAL_v1_0

问题性质
ROTLEV3执行对三原子系统（以Jacobi或非对称Radau坐标表示）的束缚转动-振动能级的二步变分计算的第二步[1]。

Mendeley数据中CPC存储库中保存的此程序的版本
adal_v1_0; ROTLEV3; 10.1016/0010-4655(94)00139-S
adal_v2_0; ROTLEV3; 10.1016/j.cpc.2003.10.003

该程序已从贝尔法斯特女王大学（1969-2019年）的CPC程序库中导入。