Infinite Basis Set Extrapolation for Double Hybrid Density Functional Theory 1: Effect of Applying Various Extrapolation Functions

被引:12
作者
Chuang, Yao-Yuan [1 ]
Chen, Sheng-Min [1 ]
机构
[1] Natl Univ Kaohsiung, Dept Appl Chem, Kaohsiung 811, Taiwan
关键词
extrapolation; double hybrid DFT; infinite basis; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; CONSISTENT BASIS-SETS; HARTREE-FOCK LIMIT; DIFFUSE BASIS-SETS; THERMOCHEMICAL KINETICS; ATOMIZATION ENERGIES; BINDING-ENERGIES; ACCURACY; SCHEME;
D O I
10.1002/jcc.21745
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We applied the Infinite Basis (IB) set extrapolation and Double Hybrid Density Functional Theory (DHDF) to calculate the databases of atomization energies, ionization energies, electron affinities, reaction barrier heights, proton affinities, alkyl bond dissociation energies, and noncovalent interactions. The Complete Basis Set (CBS) limit is estimated by extrapolating the hybrid density functional theory and PT2 energies using extrapolation functions including exponential, inverse power, modified exponential, and the combination of the these functions. We found that the combination of B2KPLYP/cc-pV[D|T] Z (which is the extrapolation based on the energies calculated in cc-pVDZ and cc-pVTZ) gives results in quadruple-zeta quality. However, if we want to reach the similar to 2 kcal/mol chemical accuracy limit, the cc-pV[T|Q] Z is required. Similar results with various extrapolation functions obtained, because the IB parameters were determined by minimizing the averaged mean unsigned error of the calculated databases. We generalized the IB set extrapolation to include more than two basis sets, but we found that extrapolation with two basis sets is satisfactory to give reasonable results. The largest error occurred in the databases of the electron affinities and the weak interactions between the noble gas and the nonpolar molecules. We expect that performing the DHDF-IB scheme with the basis sets augmented by diffuse basis functions will further improve the results. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1671-1679, 2011
引用
收藏
页码:1671 / 1679
页数:9
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