Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| PROGRAM SUMMARY | ||
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| 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 | ||
| 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) | |
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