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

Song Huajie hjsongmoru at hotmail.com
Tue Dec 7 14:59:25 CET 2004


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







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