Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier-Martins Pseudopotential:Results for Ag and Au

A.Alkauskas; A.Baratoff; C.Bruder

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Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier-Martins Pseudopotential:Results for Ag and Au

机译：Troullier-Martins伪电位推导的有效核心电位和响应函数基集的高斯形式：Ag和Au的结果

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We show that the Troullier-Martins scheme for constructing scalar-relativistic pseudopotentials on a particular density functional for plane-wave calculations can be applied in Gaussian-function based LCAO codes.As an example we consider the noble metals silver and gold and derive 11-electron relativistic effective core potentials,as well as a response function basis set generated by the method of Lippert et al.(J.Phys.Chem.1996,100,6231).With several tests we demonstrate a better performance of these effective core potentials and basis sets as compared to non-DFT-based ECPs of equal quality.

机译：我们证明了可以在基于高斯函数的LCAO代码中应用Troullier-Martins方案在特定密度函数上构造标量相对论伪势以进行平面波计算，例如，我们考虑了贵金属银和金并得出11-电子相对论有效核心电势以及通过Lippert等人的方法生成的响应函数基础集（J.Phys.Chem.1996,100,6231）。通过多次测试，我们证明了这些有效核心电势的更好性能与同等质量的非基于DFT的ECP相比。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第33期|共6页
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A.Alkauskas; A.Baratoff; C.Bruder;
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1. Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier-Martins Pseudopotential:Results for Ag and Au [J] . A.Alkauskas, A.Baratoff, C.Bruder The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第33期

机译：Troullier-Martins伪电位推导的有效核心电位和响应函数基集的高斯形式：Ag和Au的结果
2. Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb [J] . Alexei A. Buchachenko, Grzegorz Chałasiński, Małgorzata M. Szczȩśniak Structural Chemistry . 2007,第6期

机译：小核相对论pseudo势基集的扩散基函数和所选镧系元素La，Sm，Eu，Tm和Yb的静态偶极极化率
3. Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La,Sm,Eu,Tm and Yb [J] . Alexei A.Buchachenko, Grzegorz Chalasinski, Matgorzata M.Szczqsniak Structural Chemistry . 2007,第6期

机译：小核相对论pseudo势基集的扩散基函数和所选镧系元素La，Sm，Eu，Tm和Yb的静态偶极极化率
4. Discrete transforms with Gaussian periods of cyclotomic fields as basis for set functions [C] . Vladimir M. Chernov, Image Processing Systems Institute, Samara, International symposium on optical information science and technology;OIST'97 . 1998

机译：以高斯周期的原子场为基础的离散变换
5. Explicitly correlated Gaussian basis functions: Derivation and implementation of matrix elements and gradient formulas using matrix differential calculus [D] . Kinghorn, Donald Bruce 1995

机译：显式相关的高斯基函数：使用矩阵微积分求矩阵元素和梯度公式的实现
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

机译：在6-31 + G ** + LaNL2DZ混合基础加上密度泛函理论方法及有效核势集的评估：对第一行过渡金属配合物的生成热势和电离势预测
7. Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz 2009

机译：评估“6-31 + G ** + LANL2DZ”的混合基础设置与密度泛函理论方法和有效核心电位：预测第一行过渡金属配合物的形成和电离电位热量
8. Use of Gaussian-Type Functions in Dirac-Fock Basis Set Expansion Calculations [R] . Ishikawa, Y., Sekino, H. 1988

机译：在Dirac-Fock基集扩展计算中使用高斯型函数

Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier-Martins Pseudopotential:Results for Ag and Au

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