MNDO-85 system of programs for calculating the electronic structure, physicochemical properties, and reactivity of molecular systems by the MDNO, MNDOC, and AM1 semiempirical methods
The MNDO method has been used in the last few years with growing frequency for the investigation of organic and organometallic compounds and is gradually displacing other semiempirical calculation schemes. The MNDOC method was developed on the basis of the MNDO method and makes it possible to take into account electron correlation in the framework of perturbation theory. It was specifically designed for the study of excited states and calculations of the potential energy surfaces of chemical reactions. A new modification of the MNDO method, known as the AM1 method, now exists. These methods have been used to simulate the atomic parameters of H, C, N, O, Li, Be, B, F, Al, Si, P, S, Cl, Br, Sn, and I. This paper briefly assesses the uses of MNDO and its two modifications.
- Research Organization:
- Novosibirsk State Univ., USSR
- OSTI ID:
- 5775442
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:4; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
CORRELATIONS
DOCUMENT TYPES
ELECTRON CORRELATION
ENERGY
ENERGY LEVELS
EXCITED STATES
FORTRAN
IONIZATION POTENTIAL
M CODES
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULES
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
PERTURBATION THEORY
POLYATOMIC MOLECULES
POTENTIAL ENERGY
PROGRAMMING LANGUAGES
QUANTUM MECHANICS
REVIEWS
SELF-CONSISTENT FIELD
SIMULATION