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Manuscript Title: III. Analytic approximations of radial orbitals for multiconfigurational Hartree-Fock computations.
Authors: J.J. Labarthe
Program title: EDD
Catalogue identifier: AAKW_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 16(1979)311
Programming language: Fortran.
Computer: UNIVAC 1110.
Operating system: UNIVAC 1110 EXEC 8.
RAM: 52K words
Word size: 36
Peripherals: magnetic tape.
Keywords: Atomic physics, Structure, Non relativistic, Excitation, Virtual orbital, Analytic, Configuration Interaction, Multiconfigurational Hartree-fock, Mchf, Slater function, Non-orthogonality, Central field integral, Energy, Specific isotope shift, Second order, Crossed second order, Simplex method.
Classification: 2.1.

Subprograms used:
Cat Id Title Reference
AAKV_v1_0 EXCGH CPC 16(1979)301
AAKU_v1_0 TERM CPC 16(1979)285

Revision history:
Type Tit le Reference
adaptation 0001 QFO See below

Nature of problem:
An analytic non-relativistic atomic multiconfigurational variational program. Central field integrals and non orthogonality between orbitals are accepted. The program makes it possible easily to determine approximate excited orbitals in order to have initial values for the numerical multiconfigurational (MCHF) program.

Solution method:
The various orbitals can be described numerically, analytically or developed on basis orbitals (numerical orbitals or Slater functions). The various parameters are determined to minimize the energy or the 2nd order energy by a 2-loop simplex method (inner loop for development coefficients, outer loop for exponents).

Restrictions:
nl shells with l<= 5; excited configurations must be obtained from configurations 1 by bi- or monoexcitations; non-orthogonality between orbitals must be such that in the expression of energy the most complicated overlaps are of the type (nl/n'l)(n1l'/n2l') with l = l'.

Unusual features:
FORTRAN V instructions INCLUDE, PARAMETER, intrinsic functions FLD and DECODE. A required diagonalisation subroutine is not included in the deck.

Running time:
For determining one orbital to a good precision, the necessary time is 1-2 min.

ADAPTATION SUMMARY
Manuscript Title: IV. Approximation of numerical orbitals by Slater functions.
Authors: J.J. Labarthe
Program title: 0001 QFO
Catalogue identifier: AAKW_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 16(1979)325
Programming language: Fortran.
Computer: UNIVAC 1110.
Operating system: UNIVAC 1110 EXEC 8.
RAM: 49K words
Word size: 36
Peripherals: magnetic tape.
Classification: 2.1.

Nature of problem:
Non relativistic atomic orbitals given in a numerical form, as obtained from the multiconfigurational Hartree-Fock program are approximated by Slater functions. This permits initial values to be obtained for analytic configuration interaction programs.

Solution method:
The projection of the numerical orbitals on the Slater functions is maximised by the simplex method.

Restrictions:
nl shells with 1<= 5.

Running time:
1 min.