Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties
作者： Li-Juan Yu , Wenchao Wan , Amir Karton
DOI: 10.1016/J.CHEMPHYS.2016.10.009
关键词: Reference data (financial markets) 、 Kinetic energy 、 Basis set 、 Set (abstract data type) 、 Overall performance 、 Range (statistics) 、 Chemistry 、 Computational chemistry
摘要: Abstract We evaluate the performance of standard and modified MP n procedures for a wide set thermochemical kinetic properties, including atomization energies, structural isomerization conformational reaction barrier heights. The reference data are obtained at CCSD(T)/CBS level by means W protocols. find that none -based show acceptable challenging W4-11 BH76 databases. For other thermochemical/kinetic databases, MP2.5 MP3.5 provide most attractive accuracy-to-computational cost ratios. procedure results in weighted-total-root-mean-square deviation (WTRMSD) 3.4 kJ/mol, whilst computationally more expensive WTRMSD 1.9 kJ/mol (the same CCSD(T) method conjunction with triple-zeta basis set). also assess economical CCSD(T)/CBS(MP2) method, which provides best overall all considered BH76.
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sci-hub.se 参考文章(56)
Amir Karton, Shauli Daon, Jan M.L. Martin, W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data Chemical Physics Letters. ,vol. 510, pp. 165- 178 ,(2011) , 10.1016/J.CPLETT.2011.05.007
Petr Jurečka, Jiří Šponer, Jiří Černý, Pavel Hobza, None, Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Physical Chemistry Chemical Physics. ,vol. 8, pp. 1985- 1993 ,(2006) , 10.1039/B600027D
Frank Neese, Tobias Schwabe, Simone Kossmann, Birgitta Schirmer, Stefan Grimme, Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. Journal of Chemical Theory and Computation. ,vol. 5, pp. 3060- 3073 ,(2009) , 10.1021/CT9003299
Thom H. Dunning, Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Journal of Chemical Physics. ,vol. 90, pp. 1007- 1023 ,(1989) , 10.1063/1.456153
Robert A. Distasio JR., Martin Head-Gordon, Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies Molecular Physics. ,vol. 105, pp. 1073- 1083 ,(2007) , 10.1080/00268970701283781
Stefan Grimme, Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies Journal of Chemical Physics. ,vol. 118, pp. 9095- 9102 ,(2003) , 10.1063/1.1569242
Amir Karton, Alex Tarnopolsky, Jean-François Lamère, George C. Schatz, Jan M. L. Martin, Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics. Journal of Physical Chemistry A. ,vol. 112, pp. 12868- 12886 ,(2008) , 10.1021/JP801805P
Jinliang Jiang, Yanbo Wu, Zhi-Xiang Wang, Chun Wu, Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models Journal of Chemical Theory and Computation. ,vol. 6, pp. 1199- 1209 ,(2010) , 10.1021/CT100008Q
Lars Goerigk, Stefan Grimme, A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals Journal of Chemical Theory and Computation. ,vol. 6, pp. 107- 126 ,(2010) , 10.1021/CT900489G
Seiji Tsuzuki, Tadafumi Uchimaru, Kazunari Matsumura, Masuhiro Mikami, Kazutoshi Tanabe, Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations Chemical Physics Letters. ,vol. 319, pp. 547- 554 ,(2000) , 10.1016/S0009-2614(00)00170-6