Chamorro_Notes

1.  Condensed-to-atom versions of the Spin Polarized Fukui functions  (i.e.,  Chamorro, E.; Perez, P. J. Chem. Phys. 2005, 123, 114107) are availables in the JAGUAR suite of Programs ( Jaguar, version 7.8; Schrodinger, LLC: New York, 2011):

condensed_to_atom_spin_polarized_fukui_functions

2.  A simple tool (Fukui2) has been designed in order to obtain both the Restricted-Spin and the Unrestricted-Spin versions of global and local DFT descriptors. In the last case, the descriptors reported corresponds to those associated to the  [N,NS] representation.

This (windows-based) routine will process the output file produced from a Gaussian (98/03/09) Single Point one-determinantal calculation using the “SCF=Tight POP=Full IOP(3/33=1) keywords.   You are free to download the Windows Installer directly from the following DropBox link.   Any questions and/or suggestions in order to improve such a simple tool will be always welcome (echamorro@unab.cl).

If this work if used in your research, cite it as: E. Chamorro, P. Pérez, J. Chem. Phys., 123, 114107 (2005).

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The continued support provided by Fondo Nacional de Investigación Científica y Tecnológica -FONDECYT (Chile), is gratefully acknowledged.