SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

Abstract
In this paper we present the new version of the SCELib program (CPC Catalogue identifier ADMG) a full numerical implementation of the Single Center Expansion (SCE) method. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. This new revision of the program has been optimized to run in serial as well as in parallel execution mode, ...

Title of program: SCELib
Catalogue Id: ADMG_v2_0 [ADUG]

Nature of problem
In this set of codes an efficient procedure is implemented to describe the wavefunction and related molecular properties of a polyatomic molecular system within the Single Center of Expansion (SCE) approximation. The resulting SCE wavefunction, electron density, electrostatic and exchange/correlation potentials can then be used via a proper Application Programming Interface (API) to describe the target molecular system which can be employed in electron-molecule scattering calculations. The molec ...

Versions of this program held in the CPC repository in Mendeley Data
ADMG_v1_0; SCELib; 10.1016/S0010-4655(00)00078-3
ADMG_v2_0; SCELib; 10.1016/j.cpc.2004.06.067
ADMG_v3_0; SCELib3.0; 10.1016/j.cpc.2009.07.009

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

**摘要**
本文介绍了SCELib程序的新版本（CPC目录标识符：ADMG），该程序是单中心展开（Single Center Expansion, SCE）方法的完整数值实现。其所涉及的物理场景为：针对分子电子密度、分子静电势，以及由点正负电荷诱导产生的分子微扰势，采用SCE方法进行描述。本次程序更新针对串行与并行两种运行模式均进行了优化……

**程序名称**：SCELib
**目录编号**：ADMG_v2_0 [ADUG]

**问题本质**
本代码集实现了一套高效的处理流程，可在单中心展开（Single Center Expansion, SCE）近似框架下，描述多原子分子体系的波函数及其相关分子性质。通过合适的应用程序编程接口（Application Programming Interface, API），可将所得的SCE波函数、电子密度、静电势以及交换-关联势用于描述目标分子体系，进而可将其应用于电子-分子散射计算中。……

**存放在Mendeley数据集中的CPC库内的该程序版本**：
ADMG_v1_0; SCELib; 10.1016/S0010-4655(00)00078-3
ADMG_v2_0; SCELib; 10.1016/j.cpc.2004.06.067
ADMG_v3_0; SCELib3.0; 10.1016/j.cpc.2009.07.009

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）