Asymptotic energy and wave function of one-electron molecular orbital
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https://elsevier.digitalcommonsdata.com/datasets/23vmgmwryg
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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)
创建时间：
2019-11-11
