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The convolution method for calculations of local densities of states

✍ Scribed by Losev, A


Book ID
125836896
Publisher
Institute of Physics
Year
2003
Tongue
English
Weight
206 KB
Volume
15
Category
Article
ISSN
0953-8984

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The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza