Atomic self-consistent-field program by the basis set expansion method: Columbus version

Abstract

A revised version of this program has been completed. The principal feature added is a way to control orbital exponent optimization so that adjacent exponent values do not collapse together. In addition, use has been made of more Fortran 90 capabilities. The tables of open-shell energy coefficients have been corrected and expanded to a few more states. An updated version of the 2005 full paper is available online as Supplementary Material at doi:10.1016/j.cpc.2012.02.009.A revised version of this program has been completed. The principal feature added is a way to control orbital exponent optimization so that adjacent exponent values do not collapse together. In addition, use has been made of more Fortran 90 capabilities. The tables of open-shell energy coefficients have been corrected and expanded to a few more states. An updated version of the 2005 full paper is available online as Supplementary Material. [Display omitted] New version program summaryProgram title: atmscfCatalogue identifier: ADVR_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVR_v2_0.htmlProgram obtainable from: CPC Program Library, Queenʼs University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 4771No. of bytes in distributed program, including test data, etc.: 24 154Distribution format: tar.gzProgramming language: Fortran 90Computer: PC (or any computer with a Fortran 90 compiler)Operating system: Any operating system with an f90 compilerRAM: 10 MbytesClassification: 2.1, 2.7Catalogue identifier of previous version: ADVR_v1_0Journal reference of previous version: Comput. Phys. Comm. 170 (2005) 239Does the new version supersede the previous version?: YesNature 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:1.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.2.Two open-shell energy coefficients corrected.El. config.StateK314f1(F2)p1(P2)G310/21f1(F2)p1(P2)G12/33.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 d5G52 and G32). The wave functions included do not necessarily have the lowest energy of their sets.4.Additional Fortran 90 features utilized.5.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.