Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers-Reference-Cited by-同舟云学术

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

Published:1996-02 Issue:5-6 Volume:249 Page:491-495
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Chong Delano P.,Hu Ching-Han,Duffy Patrick

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference19 articles.

1. Accurate calculation of core-electron binding energies by the density-functional method

2. Density‐functional calculation of core‐electron binding energies of C, N, O, and F

3. Generalization of Slater’s transition state concept

4. Statistical Exchange-Correlation in the Self-Consistent Field

5. Proof that∂E∂ni=εin density-functional theory

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