Spectroscopic constants of single-bond diatomic molecules and singlet-triplet gaps of diradicals by the block-correlated coupled cluster theory

The Journal of Physical Chemistry. a
Jun ShenShuhua Li

Abstract

The spatial orbital formulations of block-correlated coupled cluster (BCCC) theory with a complete active-space self-consistent-field (CASSCF) reference function and its efficient implementation is presented. In the present implementation, the cluster operator is truncated to the four-block correlation level, and the CASSCF(2,2) reference function is assumed (thus, the method is abbreviated as CAS-BCCC4). We have applied this method to investigate the spectroscopic constants in seven single-bond diatomic molecules (LiH, HF, HCl, Li(2), F(2), ClF, and Cl(2)) and the singlet-triplet gaps in a series of typical diradicals, including carbon, oxygen, and silicon atoms, methylene (CH(2)) and its isovalent species (NH(2)(+), SiH(2), and PH(2)(+)), and three benzyne isomers. A comparison of our results with the experimental data or other theoretical estimates shows that the present approach can provide quantitative descriptions for all of the studied systems.

References

Aug 1, 1985·Physical Review A: General Physics·L Z Stolarczyk, H J Monkhorst
Feb 6, 2003·Angewandte Chemie·Hans Henning WenkWolfram Sander
Jul 23, 2004·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Jul 23, 2004·The Journal of Chemical Physics·Sudip ChattopadhyayUttam Sinha Mahapatra
Sep 17, 2005·The Journal of Chemical Physics·Michael Hanrath
Oct 19, 2005·The Journal of Chemical Physics·Tomoko KinoshitaRodney J Bartlett
Oct 19, 2005·The Journal of Chemical Physics·Karol KowalskiTheresa L Windus
May 13, 2006·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
May 30, 2006·The Journal of Chemical Physics·Takeshi Yanai, Garnet Kin-Lic Chan
Sep 1, 2006·The Journal of Chemical Physics·Arteum D BochevarovC David Sherrill
Jul 21, 2007·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer

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Citations

Dec 3, 2008·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Aug 29, 2009·The Journal of Physical Chemistry. a·Haiyan WeiWeston Thatcher Borden
Nov 18, 2015·Journal of Chemical Theory and Computation·Ivo CacelliVincenzo Barone
Aug 31, 2013·Chemical Reviews·Peggy E WilliamsHilkka I Kenttämaa

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