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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), ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
Polynomial expansion of basis sets: Alternatives to fully optimized exponents
(Elsevier Science BvAmsterdamHolanda, 2006)
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2014)
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to ...
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), ...