PapaPaHeRuiHeMo quantum chemistry program on PC-1500 computer

Cai Guoqiang, Wu Nian Ci

PapaPaHeRuiHeMo quantum chemistry program on PC-1500 computer

Authors

Cai Guoqiang, Wu Nian Ci

Keywords:

semi-empirical quantum chemistry;, program;, closed shell;, electronic computer;, open shell;, basic formula;, electron theory;, molecular orbital coefficient;, matrix element;, solving equations;

Abstract

Keyword:
Abstract: <正> We programmed and transplanted some semi-empirical quantum chemistry programs on the pc-1500 pocket electronic computer using BASIC language, mainly including HMO, EHMO, PPP, CNDO and INDO programs. This article introduces the PPP (including closed-shell and open-shell UHF programs) and the EHMO program, which is adapted from the literature [1]. 1. PPP program 1. Basic formula The PPP method is a π electron theory established by Pariser, Parr and Pople, etc. It is based on the Hartree-Fock-Rathaan equation.

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Published

2016-04-11

How to Cite

Cai Guoqiang, Wu Nian Ci. (2016). PapaPaHeRuiHeMo quantum chemistry program on PC-1500 computer. Acta Scientiae, 17(2), 13–19. Retrieved from https://www.periodicos.ulbra.org/index.php/acta/article/view/96