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Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies

Ganesh, V.; Dongare, Rameshwar K.; Balanarayan, P.; Gadre, Shridhar R.


A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large molecule at ab initio level of theory based on fragment set cardinality is presented. With this proposition, a general, cardinality-guided molecular tailoring approach (CG-MTA) for ab initio geometry optimization of large molecules is implemented. The method employs energy gradients extracted from fragment wave functions, enabling computations otherwise impractical on PC hardware. Further, the method...[Show more]

CollectionsANU Research Publications
Date published: 2006-09-13
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2339019


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