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Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules
Author(s) -
Pulay Peter,
Saebo Svein,
Malagoli Massimo,
Baker Jon
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20196
Subject(s) - pseudopotential , basis set , basis (linear algebra) , gaussian , plane wave , dihedral angle , bond length , basis function , plane (geometry) , atomic physics , chemistry , density functional theory , coulomb , molecular physics , physics , molecule , computational chemistry , quantum mechanics , mathematics , geometry , hydrogen bond , electron
Recent results from Preuss et al. (J Comput Chem 2004, 25, 112) on DNA base molecules, obtained by plane wave density functional calculations using ultrasoft pseudopotentials, are compared with calculations using Gaussian basis sets. Bond lengths and angles agree closely, but dihedral angles and vibrational frequencies show significant differences. The Gaussian basis calculations are at least an order of magnitude more efficient than the plane wave/ultrasoft pseudopotential calculations at a similar level of accuracy; the advantage is even larger if the Fourier Transform Coulomb method is used. To obtain definite benchmark values, the geometries of the four DNA bases were optimized at the MP2 level with large basis sets, up to cc‐pVQZ and aug‐cc‐pVTZ. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 599–605, 2005