[CPMD-list] Qusestion about the functionality of &VDW

[Axel Kohlmeyer]

On Tue, 7 Dec 2004, Song Huajie wrote:

HS> Dear CPMD experters,

dear hj song,

please have a look at the 'vdw' subdirectory of the
CPMD-test archive. it contains two examples for the 
use of this feature.

you may also want to have a look at 

chem. phys. lett. 331(2000), 339-345
and
chem. phys. lett. 360(2002), 487-493

for two successful applications of the VDW correction.

HS> To study the dispersion bound systems (organic clusters and solids), I
HS> intend to use the functionality (&VDW) of CPMD that adds van der Waals
HS> (dispersion) term to DFT. Unfortunately, The Manual of CPMD does not
HS> offer more information about it. I would like to know whether or not
HS> to activate the &VDW when performing energy minimization and (or)
HS> molecular dynamics. I am very hopeful that he who has been used this
HS> &VDW can response or offer some input files for carring out this

i have not used the feature myself, but i only makes sense to me, 
to use it consistently for all calculations.

best regards,
	axel kohlmeyer.

HS> functionality. Your help will be appreciated.

HS> With best regards,
HS>      H.-J. Song 
HS> 
HS> 
HS> 
HS> 
HS> _______________________________________________
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HS> CPMD-list at cpmd.org
HS> http://cpmd.org/mailman/listinfo/cpmd-list
HS> 
HS> 

-- 

=======================================================================
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.