Amesp: Atomic and molecular electronic structure program

IF 2.9 Q3 CHEMISTRY, PHYSICAL Electronic Structure Pub Date : 2024-07-08 DOI:10.1088/2516-1075/ad5cb5
Yingfeng Zhang
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Abstract

The atomic and molecular electronic structure program (Amesp) is a general-purpose electronic structure program designed for the study of molecular electronic structures. It incorporates a series of modern electronic structure methods, including Hartree–Fock, density functional theory, Multiconfigurational self-consistent field, Møller–Plesset, configuration-interaction, coupled-cluster, semiempirical methods, and molecular force fields. Amesp strives to offer an efficient and user-friendly tool specifically designed for computing for molecules ranging from small to complex biomolecules. In this paper, we highlight the features of Amesp and offer an overview.
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Amesp:原子和分子电子结构程序
原子与分子电子结构程序(Amesp)是一个通用电子结构程序,专为研究分子电子结构而设计。它采用了一系列现代电子结构方法,包括哈特里-福克(Hartree-Fock)、密度泛函理论、多构型自洽场、默勒-普莱塞特(Møller-Plesset)、构型相互作用、耦合簇、半经验方法和分子力场。Amesp 致力于提供一种高效、用户友好的工具,专门用于计算从小分子到复杂生物分子的各种分子。在本文中,我们将重点介绍 Amesp 的功能,并对其进行概述。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
3.70
自引率
11.50%
发文量
46
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