MORPHY, a program for an automated “atoms in molecules” analysis

Abstract The operating manual for a structured FORTAN 77 program called MORPHY is presented. This code performs an automated topological analysis of a molecular electron density and its Laplacian. The program is written in a stylistically homogeneous, transparant and modular manner. The input is compact but flexible and allows for multiple jobs in one deck. The output is detailed and has an attractive lay-out. Critical points in the charge density and its Laplacian can be located in a robust and econo... Title of program: MORPHY Catalogue Id: ADCJ_v1_0 Nature of problem Topological Analysis. Versions of this program held in the CPC repository in Mendeley Data ADCJ_v1_0; MORPHY; 10.1016/0010-4655(95)00113-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文给出一款名为MORPHY的结构化FORTRAN 77程序的操作手册。该程序可对分子电子密度及其拉普拉斯算符（Laplacian）开展自动化拓扑分析。程序采用风格统一、逻辑清晰且模块化的编写范式，输入格式紧凑灵活，支持在单份输入流中执行多项作业，输出内容详实且格式美观规范。电荷密度及其拉普拉斯算符的临界点可通过稳健且高效的方式完成定位（原文后续内容截断）。 程序名称：MORPHY 目录编号：ADCJ_v1_0 问题类型 拓扑分析。 存放在Mendeley数据平台CPC知识库中的该程序版本： ADCJ_v1_0; MORPHY; 10.1016/0010-4655(95)00113-1 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）。