Contracted Gaussian basis sets for Douglas—Kroll—Hess calculations:Estimating scalar relativistic effects of some atomic and molecularproperties

F. E. Jorge; A.Canal Neto; G. G. Camiletti; S. F. Machado

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Contracted Gaussian basis sets for Douglas—Kroll—Hess calculations:Estimating scalar relativistic effects of some atomic and molecularproperties

机译：道格拉斯—克罗尔—黑斯计算的压缩高斯基集：估计某些原子和分子性质的标量相对论效应

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Douglas–Kroll–Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zetavalence qualities plus polarization functions (XZP, X=D, T, and Q, respectively) for the atoms H–Arand DZP and TZP for K–Kr are presented. They have been determined from the correspondingnonrelativistic basis sets generated previously by Jorge et al. We have recontracted the original XZPbasis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKHHamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy ofsome atoms and dissociation energy and geometric parameters for a sample of molecules isdiscussed. Our results were compared with theoretical and experimental values reported in theliterature.

机译：道格拉斯·克罗尔·黑斯（DKH）收缩了高斯基组的双，三和四重Zeta价性质以及原子H–Arand DZP和TZP的极化函数（分别为XZP，X = D，T和Q）。提出了r。它们是由Jorge等人先前生成的相应的非相对论基础集确定的。我们已经将原始的XZPbasis集重新收缩，即使用相对论的DKHHamiltonian重新优化了收缩系数的值。讨论了DKH在耦合簇理论水平上对一些原子的电离能，离解能和分子样品的几何参数的影响。我们的结果与文献报道的理论和实验值进行了比较。

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《The Journal of Chemical Physics》 |2009年第6期|共6页
作者
F. E. Jorge; A.Canal Neto; G. G. Camiletti; S. F. Machado;
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DKH; Douglas—Kroll—Hess; DZP;

机译：DKH;道格拉斯—克罗尔—黑斯;DZP;

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外文文献

1. Contracted Gaussian basis sets for Douglas—Kroll—Hess calculations:Estimating scalar relativistic effects of some atomic and molecularproperties [J] . F. E. Jorge, A.Canal Neto, G. G. Camiletti, The Journal of Chemical Physics . 2009,第6期

机译：道格拉斯—克罗尔—黑斯计算的压缩高斯基集：估计某些原子和分子性质的标量相对论效应
2. Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets [J] . W.A de Jong, R.J.Harrison, D.A.Dixon The Journal of Chemical Physics . 2001,第1期

机译：NWChem中的平行Douglas-Kroll能量和梯度：使用Douglas-Kroll收缩基集估计标量相对论效应
3. The employment of relativistic adapted Gaussian basis sets in Douglas-Kroll-Hess scalar calculations with diatomic molecules [J] . Haiduke RLA, Comar M, da Silva ABF Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2006,第1期

机译：在双原子分子的道格拉斯-克罗尔-赫斯标量计算中采用相对论适应的高斯基集
4. Atomic-orbital close-coupling calculations for collisions involving fusion relevant highly charged impurity ions using very large basis sets [C] . Katharina Igenbergs, Markus Wallerberger, Josef Schweinzer, International Conference on Atomic Processes in Plasmas . 2012

机译：用于涉及融合的碰撞的原子轨道紧密耦合计算，使用非常大的基础集融合相关高度电荷的杂质离子
5. Very accurate quantum mechanical non-relativistic spectra calculations of small atoms & molecules employing all-particle explicitly correlated Gaussian basis functions [D] . Sharkey, Keeper L. 2015

机译：使用全粒子显式相关的高斯基函数对小原子和分子进行非常精确的量子力学非相对论谱计算
6. An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi [O] . Sahar Pakdel, Mahdi Pourfath, J J Palacios 2018

机译：高斯基带结构计算中自旋-轨道耦合的实现：Sb和Bi的二维拓扑晶体
7. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation [O] . Juan I. Melo, Martín C. Ruiz de Azúa, Juan E. Peralta, 2005

机译：使用Douglas-Kroll-Hess近似的间接NMR旋转旋转联轴器的相对论计算
8. General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties [R] . Almloef, Jan, Taylor, Peter R. 1989

机译：高斯基组的一般收缩。第2部分：原子自然轨道和原子和分子特性的计算

Contracted Gaussian basis sets for Douglas—Kroll—Hess calculations:Estimating scalar relativistic effects of some atomic and molecularproperties

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