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Projected Hybrid Orbitals: A General QM/MM Method

✍ Scribed by Wang, Yingjie; Gao, Jiali

Book ID
126654822
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
395 KB
Volume
119
Category
Article
ISSN
0022-3654

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## Abstract In the QM/MM method we have developed (LSCF/MM), the QM and the MM parts are held together by means of strictly localized bonding orbitals (SLBOs). Generally these SLBOs are derived from localized bond orbitals (LBOs) that undergo tails deletion, resulting in a nonpredictable change of