deMon news



 Dear Dr. Suter,
 We understood from the network that you are interested in DFT
 programs for molecular calculations. Such programs are currently
 developed and used in our group under the supervision of prof.
 Dennis Salahub. At the moment we have several working versions of
 the so called package "deMon", based on the LCGTO-MO-DFT program
 written originaly by Dr. Alain St. Amant a couple of years ago.
 Let us now give gust a short gist of the options currently available
 in the code and if you are interested in more details you please do not
 hesitate to contact with us again.
 The code deMon basically performs a calculation of the electronic
 structure of molecules via SCF solution of the Kohn-Sham DFT equations.
 What one receives at the output is the total energy of the system
 (including the electron correlation) from which you can estimate
 the binding energy; the Kohn-Sham MO energies (which
 actually have the same chemical meaning as in the conventional
 MO-LCAO approach); the  optimized molecular geometry (several different
 optimization procedures are currently included); optional detail
 vibrational analysis and evaluation of the IR spectral characteristics;
 complete Mullicken population analysis; evaluation of the dipol moments,
 polarizabilities and hyper-polarizabilities. You can try to
 maximize the quality of the calculations by testing several different
 options for the local and nonlocal exchange-correlation functionals,
 which are the soil of the method. Besides the well established
 already in the field options: LSD-Vosko-Wilk-Nossair, gradient-corrected
 schemes (GGA of Perdew and Becke), soon highly efficient new functionals
 will be  available in the new release of deMon, developed in our group.
 Another interesting option you may use is the NMR appendix providing
 a detail calculation of NMR  and EPR spectroscopic characteristics.
    Looking forward to hearing from you again,
     Best regards from Montreal,
                                      Mark Casida,
                                      Andreas Koster,
                                      Emil Proynov