Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aacc_v1_0.gz(23 Kbytes)
Manuscript Title: Single-particle substitution sums in the second-order Z-expansion theory of atomic energies.
Authors: M.N. Lewis
Program title: SPSS-ATOMIC Z-EXPANSION E2 PRIME
Catalogue identifier: AACC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1970)265
Programming language: Fortran.
Computer: CDC 6400.
Operating system: SCOPE.
RAM: 47K words
Word size: 60
Keywords: Atomic physics, Structure, Z-expansion, Second-order Perturbation Theory, Single particle Substitution Sums, Hydrogenic waves Functions, N-expanded wave function, Slater r**k integrals.
Classification: 2.1.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 27/07/70 See below

Nature of problem:
Program SPSS computes the single-particle substitution sums in the second-order term in the Z-expansion theory of the energies of many- electron atoms.

Restrictions:
The restrictions on the principle quantum numbers n alpha for the fixed wave functions depend on the precision desired, and the value used for next. For n alpha >3, double precision has been used with next =160. No results have been obtained for n alpha >12.

Unusual features:
Any combination of R**k integrals (multipied by coefficients), may be used, subject to the limits set by the dimension statements. The precision is controlled by an input parameter, and lack of convergence in integration or extrapolation is indicated by an asterisk following the numerical result.


Running time:
Typical running times for S'n with one R**k integral and 9-figure results are roughly: 1-2 seconds, single precision (n alpha <3); 5-10 seconds, double precision (n alpha >3).

CORRECTION SUMMARY
Manuscript Title: Single-particle substitution sums in the second-order Z-expansion theory of atomic energies. (C.P.C. 1(1970)265).
Authors: M.N. Lewis
Program title: 000A CORRECTION 27/07/70
Catalogue identifier: AACC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1970)469
Classification: 2.1.