Buscar
Mostrando ítems 1-10 de 282
Polynomial expansion of basis sets: Alternatives to fully optimized exponents
(Elsevier Science BvAmsterdamHolanda, 2006)
Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)
(Elsevier B.V., 2004-02-23)
Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then ...
Exact Gaussian expansions of Slater-type atomic orbitals
(John Wiley & Sons IncHobokenEUA, 2002)
Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion
(Elsevier B.V., 2004-01-23)
Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), ...
Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to Xe
(SpringerNew YorkEUA, 2006)
The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface
(Elsevier B.V., 2005-03-07)
The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] ...
The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface
(Elsevier B.V., 2005-03-07)
The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...