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Calculation of the linear response function by the atom–bond electronegativity equalization method (ABEEM)

✍ Scribed by Chang-Sheng Wang; Dong-Xia Zhao; Zhong-Zhi Yang

Book ID
108312048
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
136 KB
Volume
330
Category
Article
ISSN
0009-2614

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## Abstract The most common way to calculate charge distribution in a molecule is __ab initio__ quantum mechanics (QM). Some faster alternatives to QM have also been developed, the so‐called “equalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and