[Pw_forum] Rigid-Body approximation with PWscf

Paolo Giannozzi giannozz at nest.sns.it
Tue Jun 20 16:55:42 CEST 2006

On Tuesday 20 June 2006 16:11, Sigifredo Sanchez-Carrera wrote:

> I am trying to set a lattice dynamics calculation of molecular
> organic crystals, within the rigid-body approximation in which
> the molecules are constrained to maintain their equilibrium 
> intramolecular bond lengths and bond angles.

if you plan to calculate intermolecular modes in molecular
crystals using DFT, my advice is to change plan: you won't get
anything sensible

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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