Response function basis sets: Application to density functional calculations

被引:29
作者
Lippert, G [1 ]
Hutter, J [1 ]
Ballone, P [1 ]
Parrinello, M [1 ]
机构
[1] MAX PLANCK INST FESTKORPERFORSCH, D-70569 STUTTGART, GERMANY
关键词
D O I
10.1021/jp9527766
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a systematic procedure to generate a compact basis for molecular computations made of atomic orbitals and their derivatives with respect to the total electronic charge. All electron density functional computations for small molecules highlight the rapid convergence to the basis set limit. The simplicity of the basis set construction allows a fine tuning with respect to the electronic structure method (Hartree-Fock, configuration interaction, density functional, etc.), resulting in improved performance and in reduced basis set superposition errors. We discuss the connection of our scheme with chemical concepts like Fukui functions or absolute hardness and the relation with the linearized methods (linear augmented plane waves, linear muffin tin orbitals) of solid state physics.
引用
收藏
页码:6231 / 6235
页数:5
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