All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules  

作　　者：C.S.Gomes F.E.Jorge A.Canal Neto 

机构地区：[1]Departamento de Fisica,Universidade Federal do Espirito Santo,29075-910 Vitoria,ES,Brazil [2]Departamento de Fisica,Instituto de Ciencias Exatas e Biologicas,Universidade Federal de Ouro Preto Campus Universitario Morro do Cruzeiro,35402-136 Ouro Preto,MG,Brazil

出　　处：《Chinese Physics B》2024年第8期238-246,共9页中国物理B（英文版）

基　　金：the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordenacao de Aperfeic oamento de Pessoal de Nível Superior (Brazilian Agencies)。

摘　　要：A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed 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 ionization 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 calculated 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.

关 键 词：QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe CCSD(T)method atomic and molecular properties 

分 类 号：O56[理学—原子与分子物理]