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Density functional response approach for molecular properties
A computationally viable alternative to full analytic response to Kohn-Sham density functional theoretic (DFT) approach, which solves coupled-perturbed Kohn-Sham (CPKS) procedure in non-iteratively has been formulated. In the above procedure, the derivative of KS matrix is obtained using finite field and then the density matrix derivative is obtained by single-step CPKS solution followed by analytic evaluation of properties. This has been implemented in deMON2K software and used for calculation of electric properties.
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