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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
Peripherals: disc.
Keywords: Atomic physics, Atomic orbital, Bound state, Continuum state, Numerical hartree-fock, Structure.
Classification: 2.1.

Nature of problem:
Numerical fixed core or frozen core Hartree-Fock results are determined for one bound or continuum orbital of an atom.

Solution method:
The Hartree-Fock equation is converted to an integral equation and numerically integrated. Exchange terms are included through Marriott's method.

Restrictions:
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.

Running time:
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).