Yusia,
read the Denchar manual, it is all explained there.
You need the *.PLD and *.DIM files (that you can obtain by setting the
WriteDenchar label to true) and the *.ion files. This, besides the *.WFS
file of course, is all you need to plot the wave-functions.
Riccardo
Yusia Rosee wrote:
Dear Riccardo,
Thank you very much for your information. But if I need the basis
function information, including the values on the grid points and the
range it covers for each atom, how can I get these information, please?
Yusia
Riccardo Rurali wrote:
Dear Yusia,
Fortunately it is simpler than that. This task that you describe is
already performed by Denchar, a post processing program that you'll
find in the Util directory. It is limited to Gamma point
wave-functions, but it seems that this perfectly fit your needs, as
you're working with a molecule.
Riccardo
Yusia Rosee wrote:
Hello, Dear all,
I hope to get the wave functions for the system, for example, for the
HOMO and LUMO and plot it to see how it looks like. But we only have
the wave expansion coefficients in the .WFS file. In order to get the
wave function, we still need the basis functions. Where can we output
all the basis functions so that we can construct the wave functions
with the basis functions and the wave expansion coefficients, please?
Thank you very much!
Best,
Yusia
--
Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
fax.: +34 93 581 2600
e-mail: [EMAIL PROTECTED]
Man, the dope's that there's still hope
