Cholesky Decomposition Techniques in Quantum Chemical Implementations

Monday, September 29, 2008 - 10:35am - 11:25am
EE/CS 3-180
Roland Lindh (Lund University)
In this presentation I will give a review of the Cholesky Decomposition (CD) as it has
been implemented in the MOLCAS program package. These examples will include conventional CD, as
implemented for the HF, CASSCF, MP2, DFT, CASPT2 and CC methods, to the recent 1-center CD
approximation. In addition, the aCD abd acCD techniques for the on-the-fly generation of RI
auxiliary basis functions will be discussed. Analytic CD gradients will be introduced for
CD-HF, CD-DFT(pure and hybrid), and CD-CASSCF. If time allows I will briefly discuss the
use of CD technique for the fast evaluation of the exchange energy in CD-HF through the use
of CD localized orbitals.
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