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,