DeMon codes

Acknowledgments. This work was supported in part by a New Faculty Award from the Camille and Henry Dreyfus Foundation. Acknowledgement is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research. We also thank Prof. D.R. Salahub for providing us a free copy of the deMon code, Prof. A. McDermott and Mr. Y. Wei. for sharing with us unpublished data on 15N shielding in imidazole, Prof. J. A. Ripmeester and Dr. C. A. Ratcliffe for sharing with us unpublished 87Rb NMR data. 

The results presented here were obtained in the framework of DFT by using a modified version of deMon code [43], All calculations were performed within the nonlocal density approximation employing the gradient-corrected functional of Perdew [44] for correlation and that of Perdew and Wang [45] for exchange energy (PPW) respectively. For some species test calculations using the local potential [46] were carried out. 

Chapter 38 - Applied density functional theory and the deMon codes 1964-2004, Pages 1079-1097, D.R. Salahub, A. Goursot, J. Weber, A.M. Kdster and A. Vela... 

Applied density functional theory and the deMon codes 1964-2004... 

Salahub DR. Goursot A. Weber J. Koster AM. Vela A Applied density functional theory and the deMon codes 1964-2004. In Theory and Applications of Computational Chemistry The First Forty Years Editors, Dykstra C. Frenking G. Kim K. et al ). Elsevier B.V., Amsterdam. Netherlands 2005 1079-1097. 

The DFT calculations were done with the deMon code [42] on a Cray C94. The set of auxihary basis functions is (3,4 3,4) for Pd and (4,4 4,4) for C and O [43], The orbital basis sets are Dunning s correlation-consistent Valence Triple-Zeta basis sets (cc-pVTZ) on C and O, and (2211/2111/121) for Pd [44], where only s-, p- and (six components) d-type functions were retained. The Pd atoms are treated as -i-16 electron atoms, using a... 

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