4-center STO interelectron repulsion integrals with Coulomb Sturmians

TY - GEN

T1 - 4-center STO interelectron repulsion integrals with Coulomb Sturmians

AU - Avery, James Emil

AU - Avery, John Scales

PY - 2018/1/1

Y1 - 2018/1/1

N2 - We present a method for evaluating 4-center electron repulsion integrals (ERI) for Slater-type orbitals by way of expansions in terms of Coulomb Sturmians. The ERIs can then be evaluated using our previously published methods for rapid evaluation of Coulomb Sturmians through hyperspherical harmonics. Numerical investigations are made of the efficiency in 1- and 2-center cases where the exact integrals can be evaluated.

AB - We present a method for evaluating 4-center electron repulsion integrals (ERI) for Slater-type orbitals by way of expansions in terms of Coulomb Sturmians. The ERIs can then be evaluated using our previously published methods for rapid evaluation of Coulomb Sturmians through hyperspherical harmonics. Numerical investigations are made of the efficiency in 1- and 2-center cases where the exact integrals can be evaluated.

U2 - 10.1016/bs.aiq.2017.07.005

DO - 10.1016/bs.aiq.2017.07.005

M3 - Conference article

SN - 0065-3276

VL - 76

SP - 133

EP - 146

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

ER -