Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics-Reference-Cited by-同舟云学术

Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

Published:2014-05-14 Issue:18 Volume:140 Page:18A506
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Zeng Qiao,Liu Jie,Liang WanZhen

Funder

NSFC

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4863563

Reference114 articles.

1. Quantum Chemistry and Molecular Processes

2. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

3. Direct Use of the Gradient for Investigating Molecular Energy Surfaces

4. Derivative studies in hartree-fock and møller-plesset theories

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