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Manuscript Title: Changes to Atomic Self-Consistent-Field Program by the Basis Set Expansion Method: Columbus Version
Authors: Russell M. Pitzer
Program title: atmscf
Catalogue identifier: ADVR_v2_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 183(2012)1841
Programming language: Fortran 90.
Computer: PC (or any computer with a Fortran 90 compiler).
Operating system: Any operating system with an f90 compiler).
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.
Does the new version supersede the previous version?: Yes
Nature of problem: Energies and wave functions of atoms, 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.
Reasons for new version: Additional capability. Correction and expansion of tables. Use of additional Fortran 90 features.
Summary of revisions: Capability added to control exponent variation so that collapse of a pair of exponent values can be prevented. Natural logarithms of a set of exponents are expanded in a series of Legendre functions. Some coefficients in this expansion can be constrained to be zero in order to constrain the exponent variation. Allowing only the first two coefficients to be non-zero gives an even-tempered basis set. Example and reference provided. Two open-shell energy coefficients corrected. El. Config. State K314 f¹(²F)p¹(²P) ³G 10/21 f¹(²F)p¹(²P) ¹G 2/3 Additional states for half-filled shells added. For d⁵ and f⁷ electron configurations, where more than one wave function arises for some S, L values, there may be no matrix element of the Hamiltonian connecting some of the wave functions with any others. The corresponding energy expressions have been added to the tables, using the seniority label as a left subscript to distinguish the wave functions (for example d⁵ ²₅G and ²₃G). The wave functions included do not necessarily have the lowest energy of their sets. Additional Fortran 90 features utilized. Points 1-3 above are included in a revised form, which is available as Supplementary Material, of the Comp. Phys. Comm. 170 (2005) 239-264 paper.
Running time: 30 seconds per calculation.