4-center STO interelectron repulsion integrals with Coulomb Sturmians
Publikation: Bidrag til tidsskrift › Konferenceartikel › Forskning › fagfællebedømt
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4-center STO interelectron repulsion integrals with Coulomb Sturmians. / Avery, James Emil; Avery, John Scales.
I: Advances in Quantum Chemistry, Bind 76, 2018, s. 133-146.Publikation: Bidrag til tidsskrift › Konferenceartikel › Forskning › fagfællebedømt
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TY - GEN
T1 - 4-center STO interelectron repulsion integrals with Coulomb Sturmians
AU - Avery, James Emil
AU - Avery, John Scales
PY - 2018
Y1 - 2018
N2 - Abstract 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 - Abstract 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
VL - 76
SP - 133
EP - 146
JO - Advances in Quantum Chemistry
JF - Advances in Quantum Chemistry
SN - 0065-3276
ER -
ID: 212250864