Modeling Electron Polarization Effects in Hybrid Quantum Mechanical Molecular Mechanical(QMMM)Calcul

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：mldn2006

【摘要】

：

In hybrid quantum mechanical molecular mechanical(QM/MM)calculations,point charges(or multipole moments)from MM atoms generate an electrostatic embedding potent

【作者】

：

Yihan Shao

【机构】

：

DepartmentofChemistryandBiochemistryUniversityofOklahoma,Norman,OK73019,USA

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年6期

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In hybrid quantum mechanical molecular mechanical(QM/MM)calculations,point charges(or multipole moments)from MM atoms generate an electrostatic embedding potential,which then polarizes the electronic wavefunction of QM atoms.

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Modeling Electron Polarization Effects in Hybrid Quantum Mechanical Molecular Mechanical(QMMM)Calcul

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