Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acrx_v1_0.gz(27 Kbytes)|
|Manuscript Title: A fixed core Hartree-Fock program for calculating bound and continuum orbitals.|
|Authors: G.N. Bates|
|Program title: FIXED CORE HARTREE-FOCK|
|Catalogue identifier: ACRX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 8(1974)220|
|Programming language: Fortran.|
|Computer: IBM 360/65.|
|Operating system: HASP.|
|RAM: 46K words|
|Word size: 32|
|Keywords: Atomic physics, Atomic orbital, Bound state, Continuum state, Numerical hartree-fock, Structure.|
Nature of problem:
Numerical fixed core or frozen core Hartree-Fock results are determined for one bound or continuum orbital of an atom.
The Hartree-Fock equation is converted to an integral equation and numerically integrated. Exchange terms are included through Marriott's method.
The energy of the continuum electron is restricted (by numerical error) to a few hundred eV. If large atoms are attempted, shortage of computer time may impose a restriction.
The CPU time for the test case was 90 s on Large Core Storage (slow core) or approximately 15 s on Main Core (fast core).
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