Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule-Reference-Cited by-同舟云学术

Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

Published:2000-11 Issue:17 Volume:113 Page:7084-7096
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Cai Zheng-Li,Tozer David J.,Reimers Jeffrey R.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.1312826

Reference85 articles.

1. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

2. Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

3. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

4. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

5. Density-functional-theory response-property calculations with accurate exchange-correlation potentials

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