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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_0Distribution 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]. | ||

Restrictions: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+. | ||

References: | ||

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

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