[CPMD-list] ELF-CPMD-WFN

[Axel Kohlmeyer]

On Tue, 20 Apr 2004, Ivan Ivanov wrote:

II> Hi,

hello,

II> 
II> I want to do topological analysis of ELF.
II> 
II> I am using TOPMOD packgae which requires 
II> Gaussian type WFN format (not CUBE).
II> 
II> So -what is the way to output the wavefunction 
II> in WFN format in a CPMD run?

as far as i know, there is no such functionality 
in cpmd. you may be able to get some of the information
via PROJECT WAVEFUNCTION, but then you'd have to convert
the output to the proper format.

II> Otherwise I cannot do topological analysis of ELF
II> with TOPMOD(just visualization due to Axel's great
II> resource)

you can already calculate the elf function with cpmd.
how about interfacing the topmod package to the 
the cpmd ELF output or the corresponding cube file?

you just have to find a way to stuff the gridded data
into the program, which is usually not a big deal.

axel.


II> 
II> 
II> Thanks
II> 
II> __________________________________
II> Do you Yahoo!?
II> Yahoo! Photos: High-quality 4x6 digital prints for 25¢
II> http://photos.yahoo.com/ph/print_splash
II> _______________________________________________
II> CPMD-list mailing list
II> CPMD-list at cpmd.org
II> http://www.cpmd.org/mailman/listinfo/cpmd-list
II> 
II> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================