MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS
MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS
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应用于振动问题的莫勒-普莱塞扰动理论
DOI：
10.1063/1.472922
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发表时间：
1996
影响因子：
4.4
通讯作者：
R. Gerber
中科院分区：
文献类型：
--
作者：
Lawrence S. Norris;M. Ratner;A. Roitberg;R. Gerber
本文采用Mo/ller-Plesset微扰理论来提高分子振动问题中静态平均场计算的精度。这种方法是一种简单而有效的方法，可以得到几乎精确的少模模型势的频率。对于代表水和甲醛的动力学的更现实的势，Mo/ller-Plesset处理同样有效。然而，我们发现，在一般情况下，MP2水平的修正提供了非常准确的能量和额外的修正，由更高级别的条款在MP系列是不可观的。此外，我们发现，对于参考态的高能量流形退化时，可以导致更高的水平项包括在该系列。我们讨论几种方法来消除这些退化。
Mo/ller–Plesset perturbation theory is employed to improve the accuracy of static mean field computations in molecular vibration problems. This method is a simple and efficient way to get nearly exact frequencies for few‐mode model potentials. For more realistic potentials representing the dynamics of water and formaldehyde, the Mo/ller–Plesset treatment works equally as well. However, we find in general that MP2 level corrections give very accurate energies and additional corrections by higher level terms in the MP series are not substantial. Moreover, we find that for reference states on high energy manifolds degeneracies can result when higher level terms are included in the series. We discuss several ways to remove these degeneracies.