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J Chem Phys. 2008 Dec 21;129(23):234101. doi: 10.1063/1.2978387.

Enabling ab initio Hessian and frequency calculations of large molecules.

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  • 1Department of Chemistry, University of Pune, Pune 411007, India.

Abstract

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 theory. A comparison of central processing unit and memory requirements for medium-sized systems with those for the corresponding full ab initio computation reveals substantial gains with negligible loss of accuracy. The technique is further employed for a set of larger molecules, Hessian and frequency calculations of which are not possible on commonly available personal-computer-type hardware.

PMID:
19102520
[PubMed]
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