Ground and excited state geometries via Mukherjee鈥檚 multireference coupled-cluster method

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• 作者：Thomas-C. Jagau ; ^{jagau@uni-mainz.de} ; Jü ; rgen Gauss ^{gauss@uni-mainz.de}
• 关键词：Multireference coupled-cluster ; Excited states ; Equilibrium geometries ; Excitation energies
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：5 June, 2012
• 卷：401
• 期：Complete
• 页码：73-87
• 文件大小：756 K

摘要

A comprehensive study of molecular equilibrium structures is conducted to benchmark the multireference coupled-cluster (CC) method suggested by Mukherjee and coworkers (Mk-MRCC). We determine equilibrium structures and adiabatic excitation energies by applying the Mk-MRCC method within the singles and doubles (SD) approximation to ground and excited states of various small and medium-sized molecules. The results are compared to those obtained using other multireference or single-reference CC methods. For most molecules with a multireference ground state, it is found that equilibrium structures and excitation energies computed at the Mk-MRCCSD, equation-of-motion CCSD, multireference averaged-quadratic CC, and CCSD(T) levels of theory qualitatively agree, while the single-reference CCSD method often leads to distinctly different results.