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Manuscript Title: Asymptotic energy and wave function of one-electron molecular orbital.
Authors: H. Fukuda
Program title: MOAS
Catalogue identifier: ACPQ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 78(1994)291
Programming language: Fortran.
Computer: FACOM M760/8.
Operating system: FACOM OS4/F4 MSP, SUN OS 4.1.
Keywords: Molecular physics, Wave function, One-electron molecular Orbital, Asymptotic form.
Classification: 16.10.

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).

Solution method:
The energy and wave function are obtained exactly by solving the recurrence formula in [1].

The maximum power of 1/R in energy, N, is less than or equal to 12, and the principal quantum number of the separated atom, n, is restricted to n< 55-3N.

Running time:
The running time of the test run is about 140 sec in Sun 4/1+.

[1] C.A. Coulson, Proc. Roy. Soc. (Edinburgh) A 61, 20(1941); C.A. Coulson and C.M. Gillam ibid. 62, 360(1947).