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: TRIATOM
Catalogue Id: ABJW_v1_0

Nature of problem
TRIATOM calculates the bound ro-vibrational levels of a triatomic system using the generalized body-fixed coordinates developed by Sutcliffe and Tennyson.

Versions of this program held in the CPC repository in Mendeley Data
abjw_v1_0; TRIATOM; 10.1016/0010-4655(89)90074-X
abjw_v2_0; TRIATOM; 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：本文提供一套用于计算三原子分子振转本征函数的程序套件。该套件可基于基函数集、电子势能面与偶极矩面开展第一性原理计算，以获取体系的能级、跃迁频率与合成棒状光谱。本套件以核心驱动程序TRIATOM为基础，已针对矢量处理器与可用内存的高效利用进行优化，并进行了拓展（原文此处未完整）。

程序名称：TRIATOM
目录编号：ABJW_v1_0

问题本质
TRIATOM采用Sutcliffe与Tennyson提出的广义固连坐标系，计算三原子体系的束缚态振转能级。

Mendeley Data中的CPC程序库收录的该程序版本：
abjw_v1_0; TRIATOM; 10.1016/0010-4655(89)90074-X
abjw_v2_0; TRIATOM; 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）