Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
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DOI：
10.1002/jcc.10311
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发表时间：
2003-09
影响因子：
3
通讯作者：
H. Witek;H. Nakano;K. Hirao
中科院分区：
文献类型：
--
作者：
H. Witek;H. Nakano;K. Hirao
使用优化划分的二阶多参考微扰理论，表示为MROPT（2），用于计算五种分子的各种分子性质-激发能，光谱参数和势能曲线：乙烯，丁二烯，苯，N2和O2。计算结果与使用传统的分区技术与二阶和三阶多参考微扰理论得到的结果进行了比较。我们也给出了使用多参考组态相互作用（MRCI）方法的计算结果。结果表明，新方法与采用重整化Davidson修正的MRCI方法非常相似。新方法的精度很好，可以与使用Møller‐Plesset分割的二阶多参考微扰理论相媲美。© 2003 Wiley Periodicals，Inc. J Comput Chem 24：1390-1400，2003
The second‐order multireference perturbation theory using an optimized partitioning, denoted as MROPT(2), is applied to calculations of various molecular properties—excitation energies, spectroscopic parameters, and potential energy curves—for five molecules: ethylene, butadiene, benzene, N2, and O2. The calculated results are compared with those obtained with second‐ and third‐order multireference perturbation theory using the traditional partitioning techniques. We also give results from computations using the multireference configuration interaction (MRCI) method. The presented results show very close resemblance between the new method and MRCI with renormalized Davidson correction. The accuracy of the new method is good and is comparable to that of second‐order multireference perturbation theory using Møller‐Plesset partitioning. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1390–1400, 2003