https://www.selleckchem.com/pr....oducts/Gefitinib.htm
Analytic energy gradients with respect to nuclear coordinates are derived and implemented for the self-consistent direct random phase approximation (sc-dRPA) method. In contrast to the more common non-self-consistent dRPA methods, the sc-dRPA method does not require a choice for the approach to generate the Kohn-Sham orbitals and eigenvalues serving as input for the dRPA correlation functional. The fact that the sc-dRPA total energy is variational facilitates the calculation of analytic gradients. The analytic gradients are tested aga
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