分子中的原子
密度泛函理论
基准集
Atom(片上系统)
化学
分子
计算化学
分子轨道
自然键轨道
原子轨道
原子物理学
从头算
电子
作者
Antônio Canal Neto,Amanda Z. de Oliveira,Francisco Elias Jorge,Giuseppi Gava Camiletti
标识
DOI:10.1007/s00894-021-04847-5
摘要
From the segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) for the elements from H to Xe, the zeroth-order regular approximation (ZORA) is used to generate a DZP-ZORA basis set, i.e., the contraction coefficients of the DZP set are re-optimized using the minimum ZORA energy criterion. To properly describe electrons distant from the nuclei, a diffuse function is added to each atomic symmetry (s, p, d, and f). The later basis set is designated as DZP-ZORA augmented. To test the effectiveness of the basis sets developed in this work, calculations of ionization energies and mean dipole polarizabilities of some elements are performed using the ZORA-CCSD(T) method. At the same level of theory, bond lengths, dissociation energies, and harmonic vibrational frequencies of some diatoms are also reported. Comparison with experimental data and recommended values available in the literature is made. Except for polarizability, scalar relativistic effects are estimated for the other properties. The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated.
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