Enabling ab initio Hessian and frequency calculations of large molecules
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Rahalkar_Enabling_ab_initio_Hessian_and_2008.pdf||Published Version||259.16 kB||Adobe PDF|
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