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CASPT2 study on low-lying states of HBS + and HSB + cations

✍ Scribed by Li, Wen-Zuo; Pei, Yu-Wei; Zhu, Hong-Jie; Cheng, Jian-Bo; Li, Qing-Zhong

Book ID
126600171
Publisher
Taylor and Francis Group
Year
2011
Tongue
English
Weight
217 KB
Volume
109
Category
Article
ISSN
0026-8976

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CASPT2 study on low-lying states of HMgO
CASPT2 study on low-lying states of HMgO and HOMg
✍ WEN-ZUO Li; FANG-FANG GENG; YU-WEI PEI; JIAN-BO CHENG; QING-ZHONG LI; BAO-AN GON πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 131 KB

## Abstract The HMgO and magnesium monohydroxide (HOMg) have been reinvestigated using the complete active space self‐consistent field (CASSCF) and multiconfiguration second‐order perturbation theory (CASPT2) methods with the contracted atomic natural orbital (ANO) basis sets. The geometries of all