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Analysis of the segmented contraction of basis functions using density matrix theory
(Wiley-blackwellMaldenEUA, 2006)
Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)
(Elsevier B.V., 2003-08-01)
The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions ...
Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)
(Elsevier B.V., 2003-08-01)
The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions ...
Basis set modeling for molecular calculations using effective core potential
(John Wiley & Sons IncNew York, 1997)
Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3
(2016-06-01)
This work aimed to study the influence of seven hybrid functionals (B3LYP, B1WC, B3PW, PBE0, PBESOL0, SOGGAXC, and WC1LYP) and selected basis sets in the CRYSTAL software library on the calculated structural, electronic, ...