Global fit of ab initio potential energy surfaces I. Triatomic systems

Abstract Global potential energy surface (PES) for molecular systems which fit ab initio data can be obtained preserving the accuracy of the ab initio points. The global fitting technique is based in a procedure for triatomic systems including the functional form previously proposed by the authors. The global fit obtained maintains all the symmetry properties of the system including the permutational symmetry and fulfills the stringent criteria needed for molecular dynamical calculations. The program ... Title of program: GFIT3C Catalogue Id: ADHK_v1_0 Nature of problem Given a set of ab initio points of a molecular system with N atoms, the problem is to obtain a gloabal analytic (3N - 6)-dimensional representation of the corresponding adiabatic potential having all the symmetry properties of the system and satisfying the stringent criteria [1] needed in molecular dynamical calculations. In particular, in the part I of this series we deal with triatomic systems and three- dimensional (3D) representations. Parts II and III of this series of papers will be concer ... Versions of this program held in the CPC repository in Mendeley Data ADHK_v1_0; GFIT3C; 10.1016/S0010-4655(97)00135-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 可在保留从头算（ab initio）单点精度的前提下，构建适配从头算数据的分子体系全域势能面（potential energy surface, PES）。本全域拟合技术基于针对三原子体系的拟合流程，涵盖了作者此前提出的泛函形式。所得到的全域拟合结果可保留体系的全部对称性性质（包括置换对称性），且满足分子动力学计算所需的严苛标准。本程序…… 程序名称：GFIT3C 目录编号：ADHK_v1_0 问题描述 给定含N个原子的分子体系的一组从头算单点数据，本问题旨在构建对应绝热势能的全域解析（3N-6）维表示形式，该形式需保留体系的全部对称性性质，并满足分子动力学计算所需的严苛标准[1]。具体而言，本系列的第一篇论文聚焦三原子体系与三维（3D）表示形式。本系列论文的第二、第三篇将涉及…… 存放于Mendeley数据集中CPC库的该程序版本：ADHK_v1_0; GFIT3C; 10.1016/S0010-4655(97)00135-5 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）