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physics.chem-ph2019★ 1 cited
Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= RR, Rr, rr
Sandor Kristyan
The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals Int rho(r1)...rho(rk) W(r1,...,rk) dr1...drk, where the one-electro…
physics.chem-ph2019
Solving the non-relativistic electronic Schrodinger equation with manipulating the coupling strength parameter over the electron-electron Coulomb integrals
Sandor Kristyan
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and…
physics.chem-ph2019
Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation
Sandor Kristyan
The non-relativistic electronic Hamiltonian, Hkin + Hne + aHee, is linear in coupling strength parameter (a), but its eigenvalues (electronic energies) have only quasi-linear depen…