首页|All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules
All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules
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A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was de-veloped to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ion-ization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were cal-culated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas-Kroll-Hess Hamiltonians were made for each property studied.
QZP-ZORA and AQZP-ZORA basis setselements from H to XeCCSD(T)methodatomic and molecular properties
C.S.Gomes、F.E.Jorge、A.Canal Neto
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Departamento de Física,Universidade Federal do Espírito Santo,29075-910 Vitória,ES,Brazil
Departamento de Física,Instituto de Ciências Exatas e Biológicas,Universidade Federal de Ouro Preto,Campus Universitário Morro do Cruzeiro,35402-136 Ouro Preto,MG,Brazil
Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordena??o de Aperfei?oamento de Pessoal de Nível Superior(Br
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