Programs for the evaluation of nuclear attraction integrals with B functions

Abstract
The evaluation of nuclear attraction integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] has been programmed. The programs are based on a number of relatively compact general formulas for molecular integrals with B functions. These formulas can be derived using the Fourier transform method. B functions are particularly well suited for this method because they possess a very simple Fourier transform. Other ETO's lik...

Title of program: D_INT
Catalogue Id: ACNV_v1_0

Nature of problem
Nuclear attraction integrals have to be computed in ab initio quantum chemical LCAO and one-centre calculations. It is advantageous to use a basis set of B functions [2] because these functions are exponential- type orbitals (ETO's) and, hence, allow to describe correctly the nuclear cusps and the large-distance behaviour of the wavefunctions. This entails that relatively small ETO basis sets are required as compared to Gaussian basis sets. Also, for molecular integrals with B functions relative ...

Versions of this program held in the CPC repository in Mendeley Data
ACNV_v1_0; D_INT; 10.1016/0010-4655(93)90042-B

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

**摘要**
针对特定指数型轨道（Exponential-type Orbitals, ETOs）——B函数[E. Filter与E.O. Steinborn, 《物理评论A辑》18卷(1978)第1页]的核吸引积分计算，已完成相关程序的编写。本程序依托一系列针对B函数分子积分的简洁紧凑通用公式，这类公式可通过傅里叶变换法推导得到。B函数尤为适配该方法，因其具备极为简洁的傅里叶变换形式。其他类型的ETO诸如……

**程序名称**：D_INT
**目录编号**：ACNV_v1_0

**问题属性**
在从头算量子化学原子轨道线性组合（Linear Combination of Atomic Orbitals, LCAO）以及单中心计算场景中，需完成核吸引积分的计算。采用B函数作为基组[2]具备显著优势：这类函数属于指数型轨道，可准确描述波函数的原子核尖点行为与长程演化特性；相较于高斯基组，仅需规模更小的ETO基组即可满足计算需求。此外，针对B函数的分子积分，其相对……

**本程序在Mendeley数据集中的CPC库版本**
ACNV_v1_0; D_INT; 10.1016/0010-4655(93)90042-B

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）