A program suite for the calculation of ro-vibrational spectra of triatomic molecules
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
下载链接：
https://data.mendeley.com/datasets/dhmvj5yngk
下载链接
链接失效反馈官方服务：
资源简介：
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: SELECT
Catalogue Id: ABJX_v1_0
Nature of problem
SELECT selects basis sets for TRIATOM.
Versions of this program held in the CPC repository in Mendeley Data
abjx_v1_0; SELECT; 10.1016/0010-4655(89)90074-X
abjx_v2_0; SELECT; 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)
创建时间：
2019-12-22
