Asymptotic energy and wave function of one-electron molecular orbital

Published: 1 January 1994| Version 1 | DOI: 10.17632/23vmgmwryg.1
Contributor:
Hiroshi Fukuda

Description

Abstract A program for the calculation of one-electron molecular energy and wave function for large inter nuclear distance R is reported. Asymptotic expansion of the energy and the wave function in inverse powers of R is obtained by solving the recurrence formula. Title of program: MOAS Catalogue Id: ACPQ_v1_0 Nature of problem The program calculates asymptotic expansion of the energy and the wave function of one-electron molecular orbital in inverse powers of inter nuclear distance R up to 1/R^N term in the energy (up to 1/R^N-2 term in the wave function). Versions of this program held in the CPC repository in Mendeley Data ACPQ_v1_0; MOAS; 10.1016/0010-4655(94)90008-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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