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Comparison of semiempirical MO methods for open-shell systems

✍ Scribed by Derek Higgins; Colin Thomson; Walter Thiel

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
391 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

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-AMI method. In all cases, the AMI method shows considerable improvement over MNDO.

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