Citation: FAN Zhi-Hui, CHEN Fei-Wu. Computation of Electron Affinities with the Second Order Multireference Perturbation Theory[J]. Acta Physico-Chimica Sinica, ;2015, 31(11): 2064-2076. doi: 10.3866/PKU.WHXB201508201 shu

Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

FAN Zhi-Hui ,
CHEN Fei-Wu ^,

1.
Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing; Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, P. R. China

Corresponding author: CHEN Fei-Wu,
Received Date: 1 June 2015
Available Online: 12 August 2015
Fund Project: 国家自然科学基金(21173020, 21473008)资助项目 (21173020, 21473008)

Electron affinities of F, Cl, OH, SH, CN, CH₂, and NH₂ have been computed with the second order multireference perturbation theory. The effects of basis set and size of the complete active space on accuracy of electron affinity have also been investigated. The results are compared with calculations performed with CASSCF, CASPT2, CCSD, CCSD(T), B3LYP, X3LYP, M06, HCTH, TPSS, B97D3, mPW2PLYP, and B2PLYP. The overall performance of the second order multireference perturbation theory is best at the level of basis sets used in this study.
- Electron affinity,
- Multireference perturbation theory,
- Basis set,
- Complete active space
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