Issue 21, 2012

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Abstract

Significant advances in fragment-based electronic structure methods have created a real alternative to force-field and density functional techniques in condensed-phase problems such as molecular crystals. This perspective article highlights some of the important challenges in modeling molecular crystals and discusses techniques for addressing them. First, we survey recent developments in fragment-based methods for molecular crystals. Second, we use examples from our own recent research on a fragment-based QM/MM method, the hybrid many-body interaction (HMBI) model, to analyze the physical requirements for a practical and effective molecular crystal model chemistry. We demonstrate that it is possible to predict molecular crystal lattice energies to within a couple kJ mol−1 and lattice parameters to within a few percent in small-molecule crystals. Fragment methods provide a systematically improvable approach to making predictions in the condensed phase, which is critical to making robust predictions regarding the subtle energy differences found in molecular crystals.

Graphical abstract: Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Article information

Article type
Perspective
Submitted
10 Dec 2011
Accepted
17 Jan 2012
First published
09 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 7578-7590

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

S. Wen, K. Nanda, Y. Huang and G. J. O. Beran, Phys. Chem. Chem. Phys., 2012, 14, 7578 DOI: 10.1039/C2CP23949C

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