New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method
作者： L. G. M. De Macedo , N. H. Morgon , R. L. A. Haiduke , R. C. Barbosa , A. B. F. Da Silva
DOI: 10.1002/QUA.20555
关键词:
摘要: The generator coordinate Dirac-Fock (GCDF) method and the downhill simplex algorithm were applied to generate new adapted Gaussian basis sets for relativistic closed shell atoms from He (Z = 2) Ba 56). These have a size reduction of about 30% when compared previous GCDF sets, are as compact some corresponding nonrelativistic sets. truncation error is in millihartree order magnitude optimization scheme adopted here allowed l- l+ symmetries be different. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem,
harvard.edu
sci-hub.se 参考文章(30)
Saul A. Teukolsky, William T. Vetterling, William H. Press, Brian P. Flannery, Numerical recipes in FORTRAN (2nd ed.): the art of scientific computing Cambridge University Press. ,(1992)
Frank Jensen, Introduction to Computational Chemistry ,(2006)
I. P. Grant, Incidence of Relativistic Effects in Atoms Relativistic Effects in Atoms, Molecules, and Solids. ,vol. 87, pp. 55- 71 ,(1983) , 10.1007/978-1-4613-3596-2_2
Relativistic Effects in Atoms, Molecules, and Solids NATO Advanced Science Institutes (ASI) Series B. ,vol. 87, ,(1983) , 10.1007/978-1-4613-3596-2
Takashi Kagawa, Gulzari Malli, Relativistic Hartree―Fock―Roothaan wavefunctions for atoms Canadian Journal of Chemistry. ,vol. 63, pp. 1550- 1552 ,(1985) , 10.1139/V85-263
Jos� R. Mohallem, A further study on the discretisation of the Griffin-Hill-Wheeler equation European Physical Journal D. ,vol. 3, pp. 339- 344 ,(1986) , 10.1007/BF01437189
Knut Faegri Jr, Relativistic Gaussian basis sets for the elements K – Uuo Theoretical Chemistry Accounts. ,vol. 105, pp. 252- 258 ,(2001) , 10.1007/S002140000209
I.P. Grant, RELATIVISTIC CALCULATION OF ATOMIC STRUCTURES. Advances in Physics. ,vol. 19, pp. 747- 811 ,(1970) , 10.1080/00018737000101191
F.E. Jorge, T.B. Bobbio, A.B.F. da Silva, Adapted Gaussian basis sets for the relativistic closed-shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method Chemical Physics Letters. ,vol. 263, pp. 775- 782 ,(1996) , 10.1016/S0009-2614(96)01287-0
Tatsuya Minami, Osamu Matsuoka, Relativistic Gaussian basis sets for radon through plutonium Theoretical Chemistry Accounts. ,vol. 90, pp. 27- 39 ,(1995) , 10.1007/BF01119780