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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction
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Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction

机译：分子相互作用的三阶单激发微扰理论中的绝对局部占据和激发的分子轨道

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摘要

The efficient code to evaluate the molecular interaction energy at the Hartree?Fock level of theory is developed. The method is the third-order single excitation perturbation theory based on the locally projected (LP) molecular orbitals (MO). It is shown that with a proper scaling of the molecular orbital integrals the basis set superposition error can be under controll even with a small size of basis sets. If the basis set contains augmented diffuse functions, the interaction energy, close to the counterpoise corrected energy, can be directly evaluated without the scaling, as fast as a single supermolecule Hartree?Fock calculation. The key of the method is to use the absolutely local occupied and excited MOs. With these MOs, the amount of the charge-transfer (CT) and the energy contribution of the CT terms are evaluated.
机译：开发了在Hartree？Fock理论水平上评估分子相互作用能的有效代码。该方法是基于局部投影（LP）分子轨道（MO）的三阶单激励摄动理论。结果表明，通过适当定标分子轨道积分，即使基体尺寸很小，基体叠加误差也可以得到控制。如果基集包含增强的扩散函数，则可以直接评估接近平衡平衡校正能量的交互作用能量，而无需进行缩放，就像单个超分子Hartree？Fock计算一样快。该方法的关键是使用绝对局部占据和激发的MO。使用这些MO，可以评估电荷转移（CT）的数量和CT项的能量贡献。

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