A new graphical version of STROTAB: The analysis and fitting of singlet–triplet spectra of asymmetric top molecules in the prolate or oblate limits

Abstract
The original version of STROTAB has been modified to run under Microsoft Windows using the C++ programming language. The new version takes full advantage of the Microsoft Foundation Classes available within the Microsoft Visual C++ Version 6 development environment. Specifically, windows can be created that edit the input file, summarize the results of the least-squares fit, display the calculated and observed spectra, display whole or partial sections of the calculated spectra as a stick or ...

Title of program: STROTAB version number: 2
Catalogue Id: ADCA_v2_0

Nature of problem
The least-squares/band contour fitting of the singlet-triplet spectra of asymmetric tops of orthorhombic symmetry using a basis set appropriate to the symmetric top limit (prolate or oblate) of the molecule in either Hund's case (a) or case (b) coupling situations.

Versions of this program held in the CPC repository in Mendeley Data
ADCA_v1_0; STROTAB; 10.1016/0010-4655(95)00087-9
ADCA_v2_0; STROTAB version number: 2; 10.1016/j.cpc.2007.02.094

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

摘要
STROTAB的原始版本已完成适配修改，可借助C++编程语言在微软视窗（Microsoft Windows）系统上运行。新版本充分利用了微软Visual C++ 6.0开发环境内置的微软基础类库（Microsoft Foundation Classes, MFC）。具体功能包括：创建窗口以编辑输入文件、汇总最小二乘拟合结果、展示计算谱与观测谱，以及将计算谱的全部或局部区段以棒状（stick）或其他形式进行显示。

程序名称：STROTAB
版本号：2
目录编号：ADCA_v2_0

问题本质
针对正交晶系对称性的不对称陀螺分子的单重态-三重态谱图，采用适配于该分子对称陀螺极限（长椭球型或扁椭球型）的基组，在洪特（Hund's）（a）型耦合或（b）型耦合场景下，实现最小二乘/谱带轮廓拟合。

孟德尔莱数据（Mendeley Data）的CPC程序库中收录的本程序版本：
ADCA_v1_0; STROTAB; 10.1016/0010-4655(95)00087-9
ADCA_v2_0; STROTAB 版本2; 10.1016/j.cpc.2007.02.094

本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019年）