Programs in Physics & Physical Chemistry
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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.|
|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.|
Nature of problem:
Numerical non-relativistic Hartree-Fock results are determined within the multi-configuration approximation for atoms in a bound state.
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.
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.
The organization of the program is such that the "frozen core" approximation may be used and orbitals with zero occupation number are allowed.
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.
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