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（ETO）计算核吸引力积分的评估程序已编制。该程序基于一系列相对紧凑的分子积分通用公式，这些公式采用傅里叶变换法推导而成。B函数特别适用于此方法，因为它们具有非常简单的傅里叶变换。与其他ETO相比，B函数能够更精确地描述核尖峰和波函数的长距离行为，因此相对于高斯基组，所需的小型ETO基组更为合适。此外，在涉及B函数的分子积分中……
程序名称：D_INT
目录编号：ACNV_v1_0
问题性质
在自洽场量子化学LCAO和单中心计算中，必须计算核吸引力积分。使用B函数基组（[2]）是有利的，因为这些函数是指数型轨道（ETO），因此能够正确描述核尖峰和波函数的长距离行为。这意味着相对于高斯基组，所需的小型ETO基组更为合适。此外，对于涉及B函数的分子积分……
Mendeley数据中CPC存储库中持有的该程序版本
ACNV_v1_0; D_INT; 10.1016/0010-4655(93)90042-B
该程序已从贝尔法斯特女王大学（1969-2019）的CPC程序库中导入。