IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants

Title of program: IPPP
Catalogue Id: AAFL_v1_0

Nature of problem
The IPPP program calculates NMR spin-spin coupling constants in molecular systems, based on a standard INDO computation, within the RPA (or CHF) approximation solved by the polarization propagator technique. The transmission mechanisms are analyzed by the inner projection of the propagator matrix.

Versions of this program held in the CPC repository in Mendeley Data
AAFL_v1_0; IPPP; 10.1016/0010-4655(86)90097-4

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

程序名称：IPPP
目录编号：AAFL_v1_0

问题本质：
IPPP程序基于标准间略微分重叠（Intermediate Neglect of Differential Overlap，INDO）计算，通过极化传播子（polarization propagator）技术求解随机相位近似（Random Phase Approximation，RPA）或耦合哈特利-福克（Coupled Hartree-Fock，CHF）近似，可计算分子体系中的核磁共振（Nuclear Magnetic Resonance，NMR）自旋-自旋耦合常数，并通过传播子矩阵的内投影分析其耦合传递机制。

Mendeley Data收录的CPC程序库中的本程序版本：
AAFL_v1_0; IPPP; 10.1016/0010-4655(86)90097-4

本程序导入自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）。