Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aakz_v1_0.gz(10 Kbytes)|
|Manuscript Title: Frozen core Hartree-Fock program for atomic discrete and continuous states.|
|Authors: L.V. Chernysheva, N.A. Cherepkov, V. Radojevic|
|Program title: ATOMIC FROZEN CORE HARTREE-FOCK|
|Catalogue identifier: AAKZ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 18(1979)87|
|Programming language: Algol.|
|Computer: CDC 3600.|
|Operating system: SCOPE 6.3.|
|RAM: 32K words|
|Word size: 48|
|Keywords: Atomic physics, Self-consistent field, Hartree-fock (method), Independent-particle Approximation, Single-particle model, Structure electronic, Atomic models, Off-diagonal energy Parameters, Frozen core, Ground state, Excited state, Single-electron state, Discrete state, Continuous state, Single-configuration, Atomic shell, Nl-(sub)shell, Iteration (iterative process), Many-electron, Correlations, Electron configuration.|
|AAKQ_v1_0||ATOMIC SCF HARTREE-FOCK||CPC 11(1976)57|
Nature of problem:
The present program calculates the excited state Hartree-Fock (HF) radial wave function of a single-electron in the 'frozen core' (FC) field of other electrons. The radial one-electron wave functions of the 'frozen core' are a soLUtion of the corresponding self-consistent field HF problem. The energy eigenvalue for single-electron discrete (bound) states, or the phase shift for continuous states are also calculated.
Being a linear integro-differential equation in FC HF equation is solved by iteratively solving the corresponding inhomogeneous differential equation. The differential equation is solved in the same way as in the self-consistent field HF program. The off-diagonal energy parameters are also determined iteratively, while the phase shift for the continuous state is obtained by integrating the differential equation outwards, beyond the cut-off radius, until the asymptotic behaviour is reached.
It may happen that the present program does not give a solution for certain states for which it is known that some resulting off-diagonal energy parameters are approximatley equal to or greater, in absolute value, than the single-particle energy (i.e. the diagonal energy parameter), as for example, for single-particle state ns in the configuration 1 s squared 2sns (1S). The procedure for evaluation of the off-diagonal parameters does not then converge.
The present program is so designed that the direct results of the self- consistent field HF program, stored on a magnetic tape, are taken for the FC states. The indepenent variable in both programs is x= alpha r + beta 1n r, which has behaviour suitable for both small and large values of the radii r.
The total running time including compilation on the CDC 3600 computer with all peripherals connected on-line, for the excited state configurations of the nitrogen atom with 700 integration points is:
(i) about 25 min for 18 different vd radial functions of the configuration 1s squared 2s squared 2p squared vd(4P) (no evaluations of off-diagonal energy parameters);
(ii) about 60 min for 18 different vs radial functions of the configuration 1s squared 2s squared 2p squared vs (4P).
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