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5. Fine tuning Mulliken population analysis:projecting onto quasiatomic basis sets

Fine tuning Mulliken population analysis:projecting onto quasiatomic basis sets

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：zhiyuanfengxiang

【摘 要】

：

Mulliken population analysis,while simple and mathematically elegant,often gives chemically unreasonable charges and erratic trends for large basis sets,especially if the basis sets include diffuse fu

【作 者】

：

T.D.Kim F.Heidar-Zadeha P.Bultinck P.W.Ayers 

【机 构】

：

Department of Chemistry and Chemical Biology,McMaster University,Canada

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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Mulliken population analysis,while simple and mathematically elegant,often gives chemically unreasonable charges and erratic trends for large basis sets,especially if the basis sets include diffuse functions.

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