TY - JOUR
T1 - Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
AU - Witek, Henryk A.
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2003/9
Y1 - 2003/9
N2 - 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.
AB - 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.
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U2 - 10.1002/jcc.10311
DO - 10.1002/jcc.10311
M3 - Article
C2 - 12868104
AN - SCOPUS:0042061091
VL - 24
SP - 1390
EP - 1400
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 12
ER -