Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term
Lars Urban,
Henryk Laqua,
Travis H. Thompson
et al.
Abstract:We present a linear scaling atomic orbital based algorithm
for
the computation of the most expensive exchange-type RI-MP2-F12 term
by employing numerical quadrature in combination with CABS-RI to avoid
six-center-three-electron integrals. Furthermore, a robust distance-dependent
integral screening scheme, based on integral partition bounds [Thompson,
T. H.; Ochsenfeld, C. J. Chem. Phys.
2019,
150, 044101], is used to drastically reduce the
number of the required three-center-one-electron integrals substantiall… Show more
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