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[Licence| Download | New Version Template] advr_v1_0.tar.gz(15 Kbytes)
Manuscript Title: Atomic Self-Consistent-Field Program by the Basis Set Expansion Method: Columbus Version
Authors: Russell M. Pitzer
Program title: atmscf
Catalogue identifier: ADVR_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 170(2005)239
Programming language: Fortran 90.
Computer: Sun, SCI, PC.
Operating system: Solaris, Irix, Linux.
RAM: 10 Mbytes
Keywords: Atomic wave functions, basis set expansion, self-consistent-field iterations.
PACS: 31.15.Ar, 31.15.Ne.
Classification: 2.1, 2.7.

Nature of problem:
Energies and wave functions, at the Hartree-Fock level.

Solution method:
Expansions in Gaussian or Slater functions. Iterative minimization of the total energy. Optimization of exponential parameters. Used frequently for developing Gaussian basis sets for molecular use.

Running time:
Typical 30 seconds per calculation.

References:
[1] Meth. Comp. Phys., 2, 47 (1963); IBM Research RJ518 (1968)