Use of the translation transformation for Slater functions in calculating multicenter integrals

Journal Article · Fri Feb 28 23:00:00 EST 1986 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00773278· OSTI ID:6181438

Guseinov, I I; Imamov, E M; Pashaev, F G; Sadykhov, F S

A formula for expansion of Slater-type orbitals at a new center has been introduced which is used in calculation of multicenter electron repulsion integrals. In this note, they have obtained formulas for the translation of Slater functions and for calculation of multicenter integrals which are simpler than the results of this work, and on the basis of which they have written programs in FORTRAN for the BESM-6 computer. Using these programs, they have carried out a calculation for the multicenter integrals arising in the Hartree-Fock-Roothaan equations for the CH/sub 4/ and C/sub 2/H/sub 4/ molecules.

• Research Organization: S.M. Kirov State Univ., Azerbaidzhan, USSR
• OSTI ID: 6181438
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 26:5; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ALKANES
ALKENES
ATOMIC MODELS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CONVERGENCE
ELECTRONIC STRUCTURE
ETHYLENE
FORTRAN
HARTREE-FOCK METHOD
HYDROCARBONS
INTEGRALS
INTERATOMIC FORCES
MATHEMATICAL LOGIC
MATHEMATICAL MODELS
METHANE
MOLECULES
OPTIMIZATION
ORGANIC COMPOUNDS
POLYATOMIC MOLECULES
PROGRAMMING LANGUAGES
SIMULATION
SLATER METHOD