The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Abstract The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS a... Title of program: VENUS/NWChem Catalogue Id: AERS_v1_0 Nature of problem Direct dynamics simulations play an important role in investigating and understanding atomic-level chemical dynamics information such as atomistic reaction mechanisms, unimolecular and bimolecular rate constants, intramolecular vibrational energy redistribution rates, etc. The ability to couple direct dynamics with electronic structure methods brings a level of fidelity to the simulations that is important for complex systems. However, a tight coupling between two codes that have their own devel ... Versions of this program held in the CPC repository in Mendeley Data AERS_v1_0; VENUS/NWChem; 10.1016/j.cpc.2013.11.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)【摘要】本文阐述了VENUS与NWChem的接口，以及由此开发的用于直接动力学模拟的软件包。由于两套程序代码经编译链接后可作为单个可执行文件运行，并通过子程序调用实现二者间的数据传递，因此二者的耦合模式被归类为紧耦合。本文探讨了该耦合方式的优势。本接口设计旨在尽可能降低对VENUS与NWChem核心代码的干扰…… 程序名称：VENUS/NWChem 目录编号：AERS_v1_0 问题描述：直接动力学模拟在研究与解析原子级化学动力学信息（如原子尺度反应机理、单分子与双分子速率常数、分子内振动能量再分配速率等）方面发挥着重要作用。将直接动力学模拟与电子结构方法相结合，可为复杂体系的模拟提供关键的保真度水平。然而，针对各自独立开发的两套程序代码之间的紧耦合…… 本程序在Mendeley数据平台的CPC（《计算机物理学报》）程序库中的版本信息为：AERS_v1_0；VENUS/NWChem；DOI: 10.1016/j.cpc.2013.11.011 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）