Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties
Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties
复制标题
从 K 到 Kr 原子的三重 zeta 价质量的高斯基组：在分子性质的 DFT 和 CCSD(T) 计算中的应用
DOI：
10.1080/00268970903042258
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发表时间：
2009
影响因子：
1.7
通讯作者：
R. S. Jorge
中科院分区：
文献类型：
--
作者：
S. F. Machado;G. G. Camiletti;A. C. Neto;F. E. Jorge;R. S. Jorge
利用本工作生成的完全优化的高斯基集，构造了K ~ Kr原子的三重zeta （TZ）价态质量的收缩基集。将二阶m - φller - plesset优化的高斯偏振函数（d、f和g对称）加入到TZ集合中。这扩展了先前关于原子H-Ar的分段收缩TZ基集的工作。该集与BP86非杂化泛函和B3LYP杂化泛函一起计算了分子样品的几何参数、解离能、谐波振动频率和电偶极矩，并与其他基集得到的结果和文献报道的实验数据进行了比较。计算了CCSD(T)原子激发能、键长、解离能和某些双原子的谐波振动频率。利用密度泛函数理论和含量规原子轨道，计算了57Fe和77Se在Fe(C5H5)2、H2Se、（CH3）SeH、CSe2、SeCO、H2CSe和SeF6中的核磁共振化学位移。并与文献中已发表的理论和实验值进行了比较。经验证，这些结果大体上与实验值和基准值吻合较好。
A contracted basis set of triple zeta (TZ) valence quality for the atoms from K to Kr was constructed from fully-optimized Gaussian basis sets generated in this work. Gaussian polarization functions (d, f, and g symmetries), which were optimized at the second-order Mφller–Plesset level, were added to the TZ set. This extends earlier work on segmented contracted TZ basis set for atoms H-Ar. This set along with the BP86 non-hybrid and B3LYP hybrid functionals were used to calculate geometric parameters, dissociation energy, harmonic vibrational frequency, and electric dipole moment of a sample of molecules and, then, comparison with results obtained with other basis sets and with experimental data reported in the literature is done. CCSD(T) atomic excitation energies and bond lengths, dissociation energies, and harmonic vibrational frequencies of some diatomics were also evaluated. Using density functional theory and gauge-including atomic orbitals, 57Fe and 77Se nuclear magnetic resonance chemical shifts in Fe(C5H5)2, H2Se, (CH3)SeH, CSe2, SeCO, H2CSe, and SeF6 were calculated. Comparison with theoretical and experimental values previously published in the literature was done. It is verified that in general these results give good agreement with experimental and benchmark values.