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Comparison of semiempirical MO methods for open-shell systems (1988)

Higgins, Derek ; Thomson, Colin ; Thiel, Walter

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 9 (1988), S. 702-707

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The use of AM1, MNDO, and MNDOC semiempirical MO methods for calculation of heats of formation and ionization potentials of a series of 38 radicals are described. AM1 and MNDO calculations are reported using both half-electron (HE) and Unrestricted Hartree Fock (UHF) wavefunctions. Results show the MNDOC method to give lowest overall errors, being slightly better than the HE-AM1 method. In all cases, the AM1 method shows considerable improvement over MNDO.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540090616

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