Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acpq_v1_0.gz(6 Kbytes)|
|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.|
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).
The energy and wave function are obtained exactly by solving the recurrence formula in .
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.
The running time of the test run is about 140 sec in Sun 4/1+.
|||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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