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Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen and Roland Lindh Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions International Journal of Quantum Chemistry 114

Version of Record online: 25 OCT 2013 | DOI: 10.1002/qua.24563

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Analytical gradients for Cholesky decomposotion-based auxiliary basis sets using a full density fitting treatment instead of a conventional Hartree–Fock reference are presented. Although still suboptimal, the current implementation of this approach is shown to be 6–7 times more efficient than the conventional algorithm. The image demonstrates the reduced CPU times using this approach for the S22 test-set of molecules.

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