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231223s2005 xx ||||| 00| ||eng c |
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|a pubmed24n0513.xml
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|a (DE-627)NLM153945125
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|a (NLM)15739195
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Pulay, Peter
|e verfasserin
|4 aut
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|a Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules
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|c 2005
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 13.04.2005
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|a Date Revised 15.11.2006
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2005 Wiley Periodicals, Inc.
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|a 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
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|a Comparative Study
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Purines
|2 NLM
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|a Pyrimidines
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|a DNA
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|a 9007-49-2
|2 NLM
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|a Saebo, Svein
|e verfasserin
|4 aut
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|a Malagoli, Massimo
|e verfasserin
|4 aut
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|a Baker, Jon
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 26(2005), 6 vom: 30. Apr., Seite 599-605
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:26
|g year:2005
|g number:6
|g day:30
|g month:04
|g pages:599-605
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|d 26
|j 2005
|e 6
|b 30
|c 04
|h 599-605
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