All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn  

作　　者：Antônio Canal Neto Francisco E.Jorge Henrique R.Cda Cruz 

机构地区：[1]Departamento de Física,Universidade Federal do Espírito Santo,29075-910 Vitória,ES,Brazil

出　　处：《Chinese Physics B》2023年第9期242-249,共8页中国物理B（英文版）

基　　金：the Conselho Nacional de Desenvolvimento Científico Tecnológico(Brazilian Agency)。

摘　　要：Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully constructed.To correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA.At the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic molecules.Then,these results are compared with the theoretical and experimental data found in the literature.Even considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell.The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

关 键 词：TZP-ZORA and ATZP-ZORA basis sets ZORA-B3LYP method Cs-La and Hf-Rn elements atomic and molecular properties 

分 类 号：O571[理学—粒子物理与原子核物理]