POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
下载链接：
https://data.mendeley.com/datasets/98r43m8f9f
下载链接
链接失效反馈官方服务：
资源简介：
Abstract
The theoretical description of molecular dynamics proceeds from the specification of an appropriate Born–Oppenheimer potential energy surface (PES) or surfaces. For many chemical systems, such surfaces are incorporated within a repository of standardized FORTRAN codes known as POTLIB. The present work describes a Mathematica package that uses a MathLink interface to interactively call POTLIB subroutines from within a Mathematica session. This allows for rapid prototyping and deployment of new...
Title of program: POTLIB2Math
Catalogue Id: AEQJ_v1_0
Nature of problem
POTLIB [1, 2] is a collection of FORTRAN subprograms that calculate potential energy surfaces and gradients for various chemical systems as a function of molecular geometry. The objective of this work is to develop an interface that allows users to interactively execute POTLIB subprograms from within a Mathematica session.
Versions of this program held in the CPC repository in Mendeley Data
AEQJ_v1_0; POTLIB2Math; 10.1016/j.cpc.2013.08.011
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-07
