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By Yuval Neeman

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Example text

For the ECP integrals a half-numeric integrator was recently implemented in deMon2k. Details of this implementation will be discussed elsewhere [15]. A valence space of 6 and 13 electrons for the oxygen and tantalum atoms was employed, respectively. The reliability of these ECPs was tested with calculations on the ground state of the TaO molecule. For the fitting of the density the auxiliary function set A2* were automatic generated. In the Appendix section a description about. the automatic generation of the auxiliary functions is presented.

In all cases, the energy was minimized by optimization of the structural parameters aud several spin multiplicities were considered. Some of the starting initial geometries during the optimization collapsed in some of other structures. For example, in our study we did not found any minima with cubic structure although the cubic topology was considered as initial guess in different multiplicities. For the neutral :\'i~ cluster the mult,iplicities 11, 9, 7, 5 anr1 3 were studied for all possible isomers.

Koster, Structure and Vibrations of i'\b 3 0 811([ Nb30-: A Deusity Functional Study, Journal of Chemical Phy8ics 121 3558-3562(2004). E. Green, S. 1. L. P . G. '\baO and Ta30, Journal of Chrmical Physics 114 2653-2668(2001). I\I. Keister, P. orPs-l\IorPno, G. Gcudtrwr, A. Goursot, T. Heine, F. Jan('tzko, S. C. Reveles, A. H. H. Vosko, L. 'Vilk and ill. :\usair, Accurate spin-depenclt'nt PlPctron liquid correlation Pncrgies for local spill dPnsity calculatiuns: a critical analysis. Canadian Journal of Physics 58 1200-1211( 1980).

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