[CPMD-list] Request for input file

[Axel Kohlmeyer]

On Mon, 4 Apr 2005, Utpal Sarkar wrote:

US> Dear CPMD users,

dear utpal,

US>                            I am begginer of the CPMD code. I have
US> installed it. I also have the manual but I could not understand how to
US> run this code. Or in brief I if anybody help me providing a prototype
US> example of the input file, it will be very helpful for me. I, say,

there are some examples in the CPMD-test archive at cpmd.org and
there is a proton transport in water example (adapted from our
local theory lab course) and a very basic (work-in-progress)
tutorial available from my personal homepage.

US> want to see the excited states of HCHO molecule using DFT methods. So
US> how can I proceed? Then how will I define the input files? Any type of
US> help is highly appreciated. Regards Utpal

frankly, these kind of calculations are can easily become quite tricky.
so before tackling that, you should first become familiar with the
'normal' types of CPMD calculations and take your time in learning them.

regards,
	axel.

US> 
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-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.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/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.