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Integrals

Keywords of the Integrals input block

Keyword Format Description Default
AutoauxThresh1 bool First threshold for generating the uncontracted automatic basis sets using Cholesky decomposition.1 1e-7
AutoauxThresh2 bool Second threshold for contracting the uncontracted auxiliary basis sets using eigenvalue decomposition.2 Based on https://doi.org/10.1021/acs.jctc.3c00670 1e-5
 DoOverlapFitting bool Use overlap fitting during grid optimization.3 true
DoRISOMF  bool Utilize the RI approximation during the computation of SOMF Coulomb integrals and the one-center approximation for SOMF exchange integrals.4,5 false
GridPointThresh double Determines the weight threshold for grid points to be discarded. 1e-12
LebedevRule integer Determines the rule for the Lebedev angular grid. 11
RadialGridTol double Determines the radial error tolerance for the numerical integration grid. 3e-5
SchwarzThresh double Threshold for screening the two-electron integrals using the Cauchy-Schwarz inequality. 1e-12
THCGrid string Available grids for the THC decomposition: OptCCpVDZ, OptCCpVTZ and RDVR OptCCpVDZ
Pruning bool Enables pruning of the THC grid using a pivoted Cholesky decomposition (only implemented for AO-THC).6 true

  1. S. Lehtola, J. Chem. Theory Comput. 2021, 17, 6886–6900. ↩

  2. S. Lehtola, J. Chem. Theory Comput. 2023, 19, 6242–6254. ↩

  3. R. Izsák, F. Neese, J. Chem. Phys. 2011, 135, 144105. ↩

  4. B. A. Hess, C. M. Marian, U. Wahlgren, O. Gropen, Chem. Phys. Lett. 1996, 251, 365–371. ↩

  5. F. Neese, J. Chem. Phys. 2005, 122, 034107. ↩

  6. Devin A. Matthews, J. Chem. Theory Comput. 2020, 16, 1382−1385. ↩