4.6.7 PARI-K Fast Exchange Algorithm

PARI-K ⁸³³ Manzer S. F., Epifanovsky E., Head-Gordon M.
J. Chem. Theory Comput.
(2015), 11, pp. 518. Link is an algorithm that significantly accelerates the construction of the exchange matrix in Hartree-Fock and hybrid density functional theory calculations with large basis sets. The speedup is made possible by fitting products of atomic orbitals using only auxiliary basis functions found on their respective atoms. The PARI-K implementation in Q-Chem is an efficient MO-basis formulation similar to the AO-basis formulation of Merlot et al. ⁸⁷⁷ Merlot P. et al.
J. Comput. Chem.
(2013), 34, pp. 1486. Link PARI-K is highly recommended for calculations using basis sets of size augmented triple-zeta or larger, and should be used in conjunction with the standard RI-J algorithm for constructing the Coulomb matrix. ¹³⁴⁰ Weigend F.
Phys. Chem. Chem. Phys.
(2002), 4, pp. 4285. Link The exchange fitting basis sets of Weigend ¹³⁴⁰ Weigend F.
Phys. Chem. Chem. Phys.
(2002), 4, pp. 4285. Link (cc-pVTZ-JK and cc-pVQZ-JK) are recommended for use in conjunction with PARI-K. The errors associated with the PARI-K approximation appear to be only slightly worse than standard RI-HF. ⁸⁷⁷ Merlot P. et al.
J. Comput. Chem.
(2013), 34, pp. 1486. Link