标题: Quantifying the Role of Orbital Contraction in Chemical Bonding [打印本页] 作者Author: captain 时间: 2017-5-7 22:47 标题: Quantifying the Role of Orbital Contraction in Chemical Bonding Head-Gordon 新鲜出炉 JPCL
This work reports an approach to variationally quantify orbital contraction in chemical bonds by an extension of an energy decomposition analysis (EDA).