Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (11): 2064-2076.doi: 10.3866/PKU.WHXB201508201

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

Zhi-Hui. FAN,Fei-Wu. CHEN()   

  • Received:2015-06-01 Published:2015-11-13
  • Supported by:
    the National Natural Science Foundation of China(21173020, 21473008)

Abstract:

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.

Key words: Electron affinity, Multireference perturbation theory, Basis set, Complete active space

MSC2000: 

  • O641