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Universal Gaussian basis set

Kaufmann, K., Baumeister, W. and Jungen, M. (1989). Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions,... [Pg.213]

Ground state energies for all-electron noble gas atoms in atomic units. All calculations were performed with a relativistic universal Gaussian basis set [62] of the form 32s29p20dl5/. [Pg.656]

The present method to obtain the Rydberg basis functions is based on the universal Gaussian basis sets devised by Kaufmann et al. for representing Rydberg and continuum wave functions [45], and the contraction coefficients are obtained in the following way A CASSCF wavefunction for the cation lowest in energy is determined with the uncontracted, extra basis set placed at the center of charge. From the... [Pg.250]

Moncrieflf D, Wilson S (2012) Universal Gaussian basis sets for molecular electronic structure theory. Progress in theoretical chemistry physics. Springer, Dordrecht/New York... [Pg.66]

With the exception of some recent work on so-called Universal basis sets. E.V.R. de Castro, EE. Gorge, Accurate universal Gaussian basis set for all atoms of the Periodic Table, Journal of Chemical Physics, 108, 5225—5229, 1998 Some considerations about Dirac—Pock calculations, A. Canal Neto, P. R. Librelon, E. P. Muniz, F. E. Jorge, and R. Colistete Junior, Theochem, 539,11-15,2001. [Pg.321]

G. L. Mali, A. B. F. Da Silva, Y. Ishikawa. Universal Gaussian basis set for accurate ah initio relativistic Dirac-Fock calculations. Phys. Reo. A, 47(1) (1993) 143-146. [Pg.697]

G. L. Main, A. B. F. Da SQva, Y. Ishikawa. Highly accurate relativistic universal Gaussian basis set Dirac-Fock-Coulomb calculations for atomic systems up to nobehum. /. Chem. Phys., 101(8) (1994) 6829-6833. [Pg.697]

DaSilva A, MaUi G, Ishikawa Y. Relativistic Universal Gaussian-basis set for Dirac-Eock-Coulomb and Dirac-Eock-Breit SCF Calculations on heavy-atoms. Chem Phys Lett. 1993 FEB 19 203(2-3) 201-204. [Pg.85]

Jorge FE, de Castro EVR, Da SUva ABF. A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method. J Comp Chem. 1997 18(13) 1565-9. [Pg.214]


See other pages where Universal Gaussian basis set is mentioned: [Pg.257]    [Pg.257]    [Pg.18]    [Pg.58]    [Pg.69]    [Pg.70]    [Pg.283]    [Pg.652]    [Pg.652]    [Pg.653]    [Pg.754]    [Pg.257]    [Pg.525]    [Pg.312]   
See also in sourсe #XX -- [ Pg.247 ]




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