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Theory of pseudopotential in the basis of completely orthogonalized plane waves

✍ Scribed by V.B. Bobrov; S.A. Trigger


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
319 KB
Volume
64
Category
Article
ISSN
0038-1098

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## Abstract 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 a