The general atomic and molecular electronic structure system hondo: Version 7.0

Abstract We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathwa... Title of program: HONDO VERSION 7.0 Catalogue Id: ABFS_v1_0 Nature of problem The program calculates electronic wavefunctions in the clamped nuclei approximation. N-electron wavefunctions are expanded in terms of configuration-state-functions (CSF) which are antisymmetrized products of one-electron orbitals. The one-electron orbitals are written as linear combinations of atomic orbitals (basis functions). In addition to the molecular energy, forces acting on atoms can be calculated for many wavefunctions. Efficient algorithms take advantage of the availability of these fo ... Versions of this program held in the CPC repository in Mendeley Data ABFS_v1_0; HONDO VERSION 7.0; 10.1016/0010-4655(89)90116-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文介绍一款可开展原子与分子波函数及能量从头算量子力学计算的计算机程序。针对多种类型的波函数，本程序提供了能量梯度以及相对于核坐标的二阶导数的计算功能；同时支持基于电子密度的多种分子性质计算。程序内置自动化算法，可用于确定平衡结构、鞍点、反应路径…… 程序名称：HONDO 7.0版 目录编号：ABFS_v1_0 问题本质 本程序基于固定核近似计算电子波函数。N电子波函数以组态态函数（configuration-state-functions, CSF）展开，此类函数为单电子轨道的反对称化乘积。单电子轨道可表示为原子轨道（基函数，basis functions）的线性组合。除分子能量外，本程序还可针对多种波函数计算原子所受的作用力，高效算法可利用上述特性…… 存放在Mendeley Data中的CPC程序库的该程序版本：ABFS_v1_0; HONDO VERSION 7.0; 10.1016/0010-4655(89)90116-1 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）