Browsing by Subject "EFFECTIVE CORE POTENTIALS"
Now showing items 1-2 of 2
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(ELSEVIER, 2004-10-21)All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D-5h) geometry of the Cu-7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac ...
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(AMER CHEMICAL SOC, 2008-06-26)In this paper we report the results obtained by an implementation and application of the simulated annealing optimization procedure to the exploration of the conformational space of small neutral and charged lithium clusters ...