TAO-DFT with the Polarizable Continuum Model

Seenithurai, S; Chai, JD

Chai, JD (通讯作者)，Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan.;Chai, JD (通讯作者)，Natl Taiwan Univ, Ctr Theoret Phys, Taipei 10617, Taiwan.;Chai, JD (通讯作者)，Natl Taiwan Univ, Ctr Quantum Sci & Engn, Taipei 10617, Taiwan.;Chai, JD (通讯作者)，Natl Ctr Theoret Sci, Phys Div, Taipei 10617, Taiwan.

NANOMATERIALS, 2023; 13 (10):

Abstract

For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theo......

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