Molecular integrals for slater type orbitals using coulomb sturmians

TY - JOUR

T1 - Molecular integrals for slater type orbitals using coulomb sturmians

AU - Avery, James Emil

AU - Avery, John Scales

PY - 2014/1/12

Y1 - 2014/1/12

N2 - The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.

AB - The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.

U2 - 10.1007/s10910-013-0264-2

DO - 10.1007/s10910-013-0264-2

M3 - Journal article

SN - 0259-9791

VL - 52

SP - 301

EP - 312

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

IS - 1

ER -