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Manuscript Title: A program for calculating the static interaction potential between an electron and a diatomic molecule.
Authors: F.H.M. Faisal, A.L.V. Tench
Program title: STATIC INTERACTION POTENTIAL
Catalogue identifier: ACQW_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)261
Programming language: Fortran.
Computer: IBM 360/75.
Operating system: HASP MFT2.
Program overlaid: yes
RAM: 52K words
Word size: 32
Peripherals: disc.
Keywords: Quantum chemistry, Molecule, Single-centre expansion, Static potential, Dipole moment, Quadrupole moment, Clebsch-gordan coeff, Scattering, Electron.
Classification: 16.5.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 19/12/72 See below
correction 000BCORRECTION 22/06/76 See below

Nature of problem:
This program calculates the single centre multipole expansion of the static potential for a diatomic molecule. It also calculates the dipole and quadrupole moments. It provides wavefunctions and the static potential in a form suitable for use in the companion program by Sinfailam, CPC 1 (1970) 445.

Solution method:
The molecular orbitals are assumed to be given by an LCAO MO SCF wavefunction obtained from a basis set of Slater-type AO's around the 2 nuclei of the molecule. These are expanded in Legendre polynomials around the centre of mass. The resulting wavefunctions are normalised and used to calculate the state potential.

Restrictions:
The program is limited to an extended basis set of 50 terms, and a maximum shell number of 4.

Running time:
To evaluate a set of MO at 1 value of r takes about 0.5 second on the IBM 360/75. Similarly to evaluate a set of static potentials at 1 value of r takes about 0.5 second.

CORRECTION SUMMARY
Manuscript Title: A program for calculating the static interaction potential between an electron and a diatomic molecule. (C.P.C. 2(1971)261).
Authors: F.H.M. Faisal, A.L.V. Tench
Program title: 000A CORRECTION 19/12/72
Catalogue identifier: ACQW_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 5(1973)396
Classification: 16.5.

CORRECTION SUMMARY
Manuscript Title: Unpublished correction to a program for calculating the static interaction potential between an electron and a diatomic molecule.
Authors: F.H.M. Faisal, A.L.V. Tench
Program title: 000BCORRECTION 22/06/76
Catalogue identifier: ACQW_v1_0
Distribution format: gz
Classification: 16.5.