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Theoretical Chemistry

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  1. M. Lorenz, L. Maschio, M. Schütz, and D. Usvyat, Local ab initio methods for calculating optical band gaps in periodic systems: II. Periodic density fitted local configuration interaction singles method for solids, J. Chem. Phys., 137, 204119 (2012).
  2. C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, and A. Erba, Cryscor: a program for the post-Hartree-Fock treatment of periodic systems, Phys. Chem. Chem. Phys., 14, 7615 (2012).
  3. M. Lorenz, D. Usvyat, M. Schütz, Local ab initio methods for calculating optical band gaps in periodic systems: I. Periodic density fitted local Configuration Interaction Singles method for polymers, J. Chem. Phys., 134, 094101 (2011).
  4. M. Schütz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, M. Halo, Density fitting for correlated calculations in periodic systems, Accurate Condensed-Phase Quantum Chemistry, Series: Computation in Chemistry, 27 (2010).
Last Modified: Wednesday, May 17, 2017 [10:52:58].