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Manuscript Title: A multi-configuration Hartree-Fock program.
Authors: C.F. Fischer
Program title: MULTI-CONFIGURATION HARTREE-FOCK
Catalogue identifier: ACQJ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1969)151
Programming language: Fortran.
Computer: S360/75.
Operating system: OS/360-MVT, HASP II.
RAM: 180K words
Word size: 8
Keywords: Atomic physics, Structure, Numerical hartree-fock, Configuration Interaction, Bound state, Schrodinger equation, Wave Function, Self-consistent field, Energy level.
Classification: 2.1.

Other versions:
Cat Id Title Reference
ACRF_v1_0 MCHF72 CPC 4(1972)107
ACYA_v1_0 MCHF77 CPC 14(1978)145
AATK_v1_0 HF86 CPC 43(1987)355

Nature of problem:
Numerical non-relativistic Hartree-Fock results are determined within the multi-configuration approximation for atoms in a bound state.

Solution method:
The self-consistent field method of solution is employed. The orthogonality conditions Integral P(nl;r)P(n'l;r)dr = delta nn' , are applied only to functions within a configuration. These conditions lead to off-diagonal energy parameters in the Hartree-Fock equations. When two incomplete groups with the same occupation number and the same occupation number and the same angular quantum number l are present, the off-diagonal energy parameters are assumed to be zero which will not always lead to orthogonal wave functions.

Restrictions:
The possible configurations are restricted to those for which the interactions can be expressed as either F**k, G**k or R**k integrals. This excludes certain singly substituted configurations which frequently would result in an intermediate system of equations. Also, since bound states in the continuum interact most strongly with continuum states, a multi-configuration calculation for such states cannot be performed with this program.

Unusual features:
The organization of the program is such that the "frozen core" approximation may be used and orbitals with zero occupation number are allowed.

Running time:
The CPU time for a series of cases consisting of (i) the two configuration approximation for C**2+, B+ and Be 1S (ii) Na 3p 2P (iii) Na 3s 2S with 1s,2s,2p "frozen" (iv) Na 4s 2S with 1s,2s,2p "frozen" and the 3s having a zero occupation number required 1.48 min on an IBM 360/75.