Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets
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- 13 June 2007
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 29 (2), 225-232
- https://doi.org/10.1002/jcc.20782
Abstract
Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol3 in comparison with Gaussian basis sets. The corrections of basis set superposition error (BSSE) are evaluated by means of counterpoise method. Two kinds of different numerical basis sets in size are examined; the size of the one is comparable to Gaussian double zeta plus polarization function basis set (DNP), and that of the other is comparable to triple zeta plus double polarization functions basis set (TNDP). We have confirmed that the magnitudes of BSSE in these numerical basis sets are comparative to or smaller than those in Gaussian basis sets whose sizes are much larger than the corresponding numerical basis sets; the BSSE corrections in DNP are less than those in the Gaussian 6-311+G(3df,2pd) basis set, and those in TNDP are comparable to those in the substantially large scale Gaussian basis set aug-cc-pVTZ. The differences in counterpoise corrected binding energies between calculated using DNP and calculated using aug-cc-pVTZ are less than 9 kJ/mol for all of the complexes studied in the present work. The present results have shown that the cost effectiveness in the numerical basis sets in DMol3 is superior to that in Gaussian basis sets in terms of accuracy per computational cost. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008Keywords
This publication has 17 references indexed in Scilit:
- Application of numerical basis sets to hydrogen bonded systems: A density functional theory studyThe Journal of Chemical Physics, 2005
- Introducing ONETEP: Linear-scaling density functional simulations on parallel computersThe Journal of Chemical Physics, 2005
- A new parametrization of exchange–correlation generalized gradient approximation functionalsThe Journal of Chemical Physics, 2001
- From molecules to solids with the DMol3 approachThe Journal of Chemical Physics, 2000
- Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPhysical Review B, 1999
- An all-electron numerical method for solving the local density functional for polyatomic moleculesThe Journal of Chemical Physics, 1990
- A multicenter numerical integration scheme for polyatomic moleculesThe Journal of Chemical Physics, 1988
- Intermolecular potential functions and the properties of waterChemical Physics, 1982
- Studies of molecular association in H2O and D2O vapors by measurement of thermal conductivityThe Journal of Chemical Physics, 1979
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970