Buscar
Mostrando ítems 21-30 de 8398
VALENCE BASIS-SETS FOR TELLURIUM - WEIGHT-FUNCTIONS AS A BASIS-SET DEVELOPMENT TOOL AND INITIAL MOLECULAR APPLICATIONS
(Elsevier Science BvAmsterdamHolanda, 1994)
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 ...
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] ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2014)
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2014)
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 ...