Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
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DOI：
10.1063/1.2180775
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发表时间：
2006-03-21
影响因子：
4.4
通讯作者：
Bartlett, RJ
中科院分区：
文献类型：
--
作者：
Hino, O;Kinoshita, T;Bartlett, RJ
为了评估动态和非动态相关性和轨道选择的分离，我们计算了臭氧的分子结构和谐波振动频率与最近开发的定制耦合簇单和双打方法（TCCSD）。我们采用Hartree-Fock和完全活动空间（CAS）自洽场（SCF）轨道进行TCCSD计算。当使用Hartree-Fock轨道时，很难再现非对称伸缩模的实验振动频率。另一方面，基于CASSCF轨道的TCCSD在相关一致的极化价三重Zeta基上得到了很好的结果，两个对称振动与实验谐波值相差2 cm（-1），非对称振动相差9 cm（-1）. (c)2006年，美国物理学会。
To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate the molecular structure and harmonic vibrational frequencies of ozone with the recently developed tailored coupled cluster singles and doubles method (TCCSD). We employ the Hartree-Fock and complete active space (CAS) self-consistent field (SCF) orbitals to perform TCCSD calculations. When using the Hartree-Fock orbitals, it is difficult to reproduce the experimental vibrational frequency of the asymmetric stretching mode. On the other hand, the TCCSD based on the CASSCF orbitals in a correlation consistent polarized valence triple zeta basis yields excellent results with the two symmetric vibrations differing from the experimental harmonic values by 2 cm(-1) and the asymmetric vibration differing by 9 cm(-1). (c) 2006 American Institute of Physics.