A program suite for the calculation of ro-vibrational spectra of triatomic molecules

Abstract
A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations - starting from a set of basis functions and electronic potential energy and dipole surfaces - of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This has been improved, to make more efficient use of vector processors and available memory, and genera...

Title of program: ROTLEVD
Catalogue Id: ABJY_v1_0

Nature of problem
ROTLEVD performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system.

Versions of this program held in the CPC repository in Mendeley Data
abjy_v1_0; ROTLEVD; 10.1016/0010-4655(89)90074-X
abjy_v2_0; ROTLEVD; 10.1016/0010-4655(93)90048-H

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
本文提出一套用于计算三原子分子振转本征函数（ro-vibrational eigenfunctions）的程序套件。该套件可开展第一性原理计算——以一组基函数、电子势能面及偶极矩面为输入起点，计算体系的能级、跃迁频率与合成线状谱。本套件以核心驱动程序TRIATOM为基础，目前已针对向量处理器与系统内存的高效利用进行了优化升级，且……

程序名称：ROTLEVD
目录编号：ABJY_v1_0

问题属性
ROTLEVD用于完成三原子体系束缚态振转能级两步变分计算中的第二步。

存放在曼德雷数据平台（Mendeley Data）的CPC程序库中的该程序版本：
abjy_v1_0；ROTLEVD；10.1016/0010-4655(89)90074-X
abjy_v2_0；ROTLEVD；10.1016/0010-4655(93)90048-H

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）