Matsuoka, Osamu; Watanabe, Yoshihiro An atomic Dirac-Fock-Roothaan program. (English) Zbl 0986.81518 Comput. Phys. Commun. 139, No. 2, 218-234 (2001). Summary: An atomic Dirac-Fock-Roothaan program is described for generalized average energy of configurations using Gaussian-type basis functions. It can treat three kinds of atomic nuclear models of point charge, uniformly charged sphere, and Gaussian proton-charge distribution. It runs within first memories or uses disk file for intermediate storage of two-electron integrals so that any calculations using basis sets of very large sizes can be performed. MSC: 81V35 Nuclear physics 81V45 Atomic physics 81-08 Computational methods for problems pertaining to quantum theory Keywords:generalized average energy of configurations; Gaussian-type basis functions; point charge; uniformly charged sphere; Gaussian proton-charge distribution; disk file; two-electron integrals Software:GRASP92 PDFBibTeX XMLCite \textit{O. Matsuoka} and \textit{Y. Watanabe}, Comput. Phys. Commun. 139, No. 2, 218--234 (2001; Zbl 0986.81518) Full Text: DOI References: [1] Desclaux, J. P.; Moser, C. M.; Verhaegen, V., J. Phys. B, 4, 296 (1971) [2] Parpia, F. A.; Froese Fischer, C.; Grant, I. P., Comput. Phys. Commun., 94, 249 (1996) [3] Kim, Y.-K., Phys. Rev., 154, 17 (1967) [4] Desclaux, J. P., Atomic Data and Nuc. Data Tables, 12, 311 (1973) [5] Visser, O.; Aerts, P. J.C.; Hegarty, D.; Nieuwpoort, W. C., Chem. Phys. Lett., 134, 34 (1987) [6] Visscher, L.; Visser, O.; Aerts, P. J.C.; Merenga, H.; Nieuwpoort, W. C., Comput. Phys. Commun., 81, 120 (1994) [7] Slater, J. C., Quantum Theory of Atomic Structure, Vols. 1 and 2 (1960), McGraw-Hill: McGraw-Hill New York · Zbl 0094.44702 [8] Matsuoka, O., J. Phys. Soc. Jpn., 51, 2263 (1982) [9] Watanabe, Y.; Matsuoka, O., Bull. Chem. Soc. Jpn., 68, 1915 (1995) [10] Stanton, R. E.; Havriliak, S., J. Chem. Phys., 81, 1910 (1984) [11] Huzinaga, S., J. Chem. Phys., 42, 1293 (1965) [12] Matsuoka, O., Chem. Phys. Lett., 140, 362 (1987) [13] McMurchie, L. E.; Davidson, E. R., J. Comput. Phys., 26, 218 (1978) [14] O. Matsuoka, Unpublished note; O. Matsuoka, Unpublished note [15] Huzinaga, S.; Klobukowski, M.; Sakai, Y., Comput. Phys. Commun., 30, 311 (1983) [16] O. Matsuoka, T. Koga, Theor. Chem. Acc., Submitted; O. Matsuoka, T. Koga, Theor. Chem. Acc., Submitted [17] Okada, S.; Matsuoka, O., J. Chem. Phys., 91, 4193 (1992) [18] Mohr, P. J.; Taylor, B. N., Rev. Mod. Phys., 72, 351 (2000) [19] Huzinaga, S.; Andzelm, J.; Klobukowsky, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H., Gaussian Basis Sets for Molecular Calculations (1984), Elsevier: Elsevier Amsterdam [20] Huzinaga, S.; Klobukowsky, M., J. Mol. Struct. Theochem., 167, 1 (1988) [21] Minami, T.; Matsuoka, O., Theor. Chim. Acta, 90, 27 (1995) [22] Kutzelnigg, W., Int. J. Quantum Chem., 25, 107 (1984) This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.