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Enabling ab initio Hessian and frequency calculations of large molecules

Rahalkar, Anuja P.; Ganesh, V.; Gadre, Shridhar R.

Description

A linear scaling method, termed as cardinality guided molecular tailoring approach, is applied for the estimation of the Hessian matrix and frequency calculations of spatially extended molecules. The method is put to test on a number of molecular systems largely employing the Hartree-Fock and density functional theory for a variety of basis sets. To demonstrate its ability for correlated methods, we have also performed a few test calculations at the Moller-Plesset second order perturbation...[Show more]

CollectionsANU Research Publications
Date published: 2008-12-15
Type: Journal article
URI: http://hdl.handle.net/1885/16451
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2978387

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