Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 30, Pages 2205-2214Publisher
WILEY
DOI: 10.1002/jcc.23737
Keywords
fragment methods; electronic structure theory; space-group symmetry; molecular crystals
Categories
Funding
- National Science Foundation [CHE-1112568]
- XSEDE [TG-CHE110064]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1112568] Funding Source: National Science Foundation
Ask authors/readers for more resources
Recent developments in fragment-based methods make it increasingly feasible to use high-level ab initio electronic structure techniques to molecular crystals. Such studies remain computationally demanding, however. Here, we describe a straightforward algorithm for exploiting space-group symmetry in fragment-based methods which often provides computational speed-ups of several fold or more. This algorithm does not require a priori specification of the space group or symmetry operators. Rather, the symmetrically equivalent fragments are identified automatically by aligning the individual fragments along their principle axes of inertia and testing for equivalence with other fragments. The symmetry operators relating equivalent fragments can then be worked out easily. Implementation of this algorithm for computing energies, nuclear gradients with respect to both atomic coordinates and lattice parameters, and the nuclear hessian is described. (c) 2014 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available