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：本报告阐述了一种用于原子和分子波函数及其能量的从头算量子力学计算的计算机程序。程序提供了针对多种类型波函数的能量梯度及其对核坐标的二阶导数的计算能力。基于电子密度的多种分子性质的计算亦成为可能。该程序内置了自动算法，用于确定平衡结构、鞍点以及反应路径等。程序名称：HONDO 版本 7.0
目录编号：ABFS_v1_0
问题性质：程序在固定核近似下计算电子波函数。N 电子波函数以构型状态函数（CSF）的形式展开，后者为一电子轨道的反对称积。一电子轨道被表示为原子轨道（基函数）的线性组合。除了分子能量外，对于许多波函数，还可以计算作用于原子的力。利用这些力的有效性，高效的算法被应用于程序中……
CPC 仓库中保存的此程序版本：ABFS_v1_0；HONDO 版本 7.0；10.1016/0010-4655(89)90116-1
此程序已从贝尔法斯特女王大学（1969-2019）所持有的 CPC 程序库中导入。