Application of combined open shell Hartree–Fook–Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals

摘要

We study the efficiency of symmetrical one-range addition theorems for Slater type orbitals which are used in the calculation of multicenter integrals arising in the combined open shell Hartree–Fook–Roothaan equations for molecules. As an example of application, the calculations are performed for the ground state of electronic configuration of molecules NH₃ and CH₂ that have the closed and open shells, respectively. The results of computer calculations for the orbital and total energies (in a.u.), and linear combination coefficients for symmetrical molecular orbitals are presented. Keywords Open shells - Slater type orbitals - Unsymmetrical and symmetrical one-range addition theorems - Combined Hartree–Fock–Roothaan theory