Issue 4, 2008
From the journal:

CrystEngComm

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals†

Bartolomeo Civalleri,*a   Claudio M. Zicovich-Wilson,‡a   Loredana Valenzanoa  and  Piero Ugliengoa  

* Corresponding authors

a Dipartimento di Chimica IFM e NIS Centre of Excellence, Università di Torino, Via P. Giuria 7, 10129, Torino, Italy
E-mail: bartolomeo.civalleri@unito.it
Fax: +39 0116707855
Tel: +39 011 6707564

Abstract

The B3LYP method augmented with a damped empirical dispersion term (−f(R)C6/R6) is shown to yield structures and cohesive energies, for a representative set of molecular crystals, in excellent agreement with experimental data. Vibrational lattice modes of crystalline urea are also reported to be very close to experiment. The role of the damping function in scaling the dispersion contribution has been analyzed as well as the relevance of the BSSE in the prediction of structure and cohesive energy.

Graphical abstract: B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

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Article information

DOI
https://doi.org/10.1039/B715018K
Article type
Paper
Submitted
01 Oct 2007
Accepted
21 Nov 2007
First published
30 Nov 2007

CrystEngComm, 2008,10, 405-410

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B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano and P. Ugliengo, CrystEngComm, 2008, 10, 405 DOI: 10.1039/B715018K

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