[CPMD-list] hi

[Axel Kohlmeyer]

On Wed, 26 May 2004, haider abbas wrote:

HA> Dear all cpmd user,
HA> 

dear haider abbas,

HA> i am using "libatlas.a" library  what will be the form
HA> of input file, path of library etc. i need some
HA> computational detail for the following problem.

the use of the atlas library has absolutely no impact
on the input format for cpmd. 

HA> 
HA> 1-geometry optimisation of coumarin 120,coumarin 153
HA> (organic laser dyes molecules )
HA> 2-molecular dynamics simulation of the above said
HA> molecules in methanol
HA> 3-electronic structure development of these molecules
HA> in methanol

for all of these cases you simply need to follow the 
instructions in the manual, 'borrow' from the test examples
and use your common sense.

but before you start with the systems you described, you 
should start with something smaller until you are familiar 
with the cpmd program, the kinds of calculations it can 
perform, its limitations, and its idiosyncrasies.

the second and the third points will need a serious chunk
of parallel computer power which is easily wasted, if
you are not 100% certain, that you are using it correctly.

axel kohlmeyer.


HA> thanks
HA> 
HA> 
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-- 


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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/
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