Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 24, Issue 12, Pages 1390-1400Publisher
WILEY
DOI: 10.1002/jcc.10311
Keywords
multireference perturbation theory; optimized partitioning; excitation energy; potential energy surface (PES)
Categories
Ask authors/readers for more resources
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, N-2, and O-2. 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 Moller-Plesset partitioning. (C) 2003 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available