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A universal basis set to be used along with pseudopotentials
(Elsevier Science BvAmsterdamHolanda, 1997)
Tiling functions and Gabor orthonormal basis
(Academic Press Inc Elsevier Science, 2020-01)
We study the existence of Gabor orthonormal bases with window the characteristic function of the set Ω=[0,α]∪[β+α,β+1] of measure 1, with α,β>0. By the symmetries of the problem, we can restrict our attention to the case ...
Exact Gaussian expansions of Slater-type atomic orbitals
(John Wiley & Sons IncHobokenEUA, 2002)
All electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis set
(Elsevier B.V., 2007-06-08)
For the first time, ab inito all electron fully relativistic and correlated Dirac-Fock calculations with prolapse free basis set are reported for a Super Heavy Element. We investigated the relativistic effects on bonding ...
Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method
(2001-12)
Utiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da ...
APPLICATION OF AN OPTIMIZATION TECHNIQUE TO THE DISCRETIZED VERSION OF THE GRIFFIN-HILL-WHEELER-HARTREE-FOCK EQUATIONS
(John Wiley & Sons IncNew York, 1992)
THE APPLICATION OF AN OPTIMIZATION TECHNIQUE TO THE DEVELOPMENT OF UNIVERSAL BASIS-SETS
(Natl Research Council CanadaOttawaCanadá, 1992)
Theoretical study of the XP3 (X = Al, B, Ga) clusters
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with C-s, C-2v and C-3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. ...