Block-Localized Excitation for Excimer Complex and Diabatic Coupling.

Peng Bao,Christian P. Hettich,Qiang Shi,Jiali Gao

Block-Localized Excitation for Excimer Complex and Diabatic Coupling.

2021

Peng Bao
Christian P. Hettich
Qiang Shi
Jiali Gao

We describe a block-localized excitation (BLE) method to carry out constrained optimization of block-localized orbitals for constructing valence bond-like, diabatic excited configurations using mul...

Keywords:

Excimer
Diabatic
Density functional theory
Atomic orbital
Singlet state
Wave function
Physics
Excited state
Molecular physics
Intermolecular force

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