They are based on the geometrical structure of the LCAO–MO framework and upon multivariate analysis ideas. The theoretical framework is presented, and formulae for some integrals needed are given. Two main measures, distance and correlation coefficients, are used. Distance and correlation matrices ...
Variational-Perturbation theory in the LCAO-MO method for closed-shell moleculesdoi:10.1002/qua.560210205Using the variational principle, equations have been obtained for density matrix of molecules with the external perturbation of the common type present. The perturbed wave function was taken as a ...
Scaled one-electron hamiltonian model for open-shell LCAO–MO–SCF calculations: Comparison with the restricted open-shell method of roothaandoi:10.1002/qua.560210516The performance of a recently proposed scaled one-electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open-...
A scaled “one-electron Hamiltonian” model for open-shell LCAO–MO–SCF calculationsdoi:10.1002/qua.560190504An approximate technique of generating orthonormality-constrained one-electron orbitals for the description of open-shell systems is suggested. The "off-diagonal Lagrangian-multiplier problem" is ...
Ab initioLCAO MO SCF calculation of potential surface of the NO2 moleculedoi:10.1002/qua.560180121The SCF potential surface of the ground state for NO2 was calculated by using program JAMOL 3. The McLean–Loew–Berkowitz CGTO's were used as basis functions. One of the two NO distance R ...
Ab initioLCAO SCF MO calculations are carried out on planar Co-porphine with a basis set of roughly double zeta quality for Co and N and of single zeta quality for C and H. The net charge on Co and N and the overlap population between them are 1.78, −0.57, and 0.06, respectively,...