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 本文介绍了VENUS与NWChem的接口，以及用于直接动力学模拟的所得软件包。由于两款代码经编译链接后可作为单个可执行文件运行，并通过子程序调用在二者间传递数据，因此二者的耦合属于紧耦合。本文讨论了此类耦合方式的优势。该接口在设计时尽可能减少对VENUS与NWChem核心代码的干扰…… ### 程序标题：VENUS/NWChem ### 目录编号：AERS_v1_0 #### 问题本质 直接动力学模拟在研究和理解原子级化学动力学信息（如原子反应机理、单分子与双分子速率常数、分子内振动能量再分配速率等）方面发挥着关键作用。将直接动力学与电子结构方法相结合的能力，可为复杂体系的模拟提供高保真度，这一点对复杂体系而言至关重要。然而，各自独立开发的两款代码之间的紧耦合…… #### Mendeley Data的CPC资料库中收录的本程序版本 AERS_v1_0; VENUS/NWChem; 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）