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


Guseinov I. I. , Mamedov B. A. , Andic Z.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.47, ss.295-304, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 47 Konu: 1
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s10910-009-9569-6
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.295-304

Özet

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.