Structure and properties of transition-metal compounds. A systematic study of basis set effects inab initioSCF calculations

1986 ◽  
Vol 29 (5) ◽  
pp. 1047-1058 ◽  
Author(s):  
Z. Barandiaran ◽  
L. Seijo ◽  
S. Huzinaga ◽  
M. Klobukowski
Keyword(s):  
Transition Metal ◽  
Systematic Study ◽  
Transition Metal Compounds ◽  
Basis Set ◽  
Structure And Properties ◽  
Metal Compounds

Derivation of Theoretical Formulas for Resonance Integrals from Heisenberg Equation of Motion. III. Inclusion of Rydberg and/or Inner Atomic Orbitals in the Formalism of NDO-Method Valid for Transition Metal Compounds

1987 ◽  
Vol 42 (2) ◽  
pp. 160-166 ◽  
Author(s):  
Jerzy Leszczyński ◽  
Józef Lipiński
Keyword(s):  
Transition Metal ◽  
Equation Of Motion ◽  
Transition Metal Compounds ◽  
Basis Set ◽  
Heisenberg Equation ◽  
Metal Compounds ◽  
Atomic Orbitals ◽  
Analytical Formulas

On the basis of the Heisenberg equation of motion and Linderberg-Seamans approximations the analytical formulas for one-electron, two-centre resonance integrals have been derived. The possibility of inclusion of Rydberg and/or inner orbitals to the basis set in the case of d-electron element compounds has been taken into consideration. An application of the derived formulas to the modification of semiempirical, NDO-type methods has been presented. The results of the test INDOL/R version calculations for H2O molecule and MnO4- ion confirm the utility of the method.

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