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• W1992787581 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." @default.
• W1992787581 created "2016-06-24" @default.
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• W1992787581 date "2008-12-15" @default.
• W1992787581 modified "2023-10-13" @default.
• W1992787581 title "Enabling <i>ab initio</i> Hessian and frequency calculations of large molecules" @default.
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• W1992787581 doi "https://doi.org/10.1063/1.2978387" @default.
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