TY - JOUR
T1 - Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals
AU - Limpanuparb, Taweetham
AU - Hollett, Joshua W.
AU - Gill, Peter M.W.
PY - 2012/3/14
Y1 - 2012/3/14
N2 - We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)10.1021/ct200115t and the long-range Ewald operator T. Limpanuparb and P. M. W. Gill, J. Chem. Theory Comput. 7, 2353 (2011)10.1021/ct200305n) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.
AB - We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)10.1021/ct200115t and the long-range Ewald operator T. Limpanuparb and P. M. W. Gill, J. Chem. Theory Comput. 7, 2353 (2011)10.1021/ct200305n) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.
UR - http://www.scopus.com/inward/record.url?scp=84858962975&partnerID=8YFLogxK
U2 - 10.1063/1.3691829
DO - 10.1063/1.3691829
M3 - Article
SN - 0021-9606
VL - 136
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
M1 - 104102
ER -