PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w
Semiempirical calculations of molecular vibrational frequencies: The MNDO method
β Scribed by Michael J.S. Dewar; George P. Ford; Michael L. McKee; Henry S. Rzepa; Walter Thiel; Yukio Yamaguchi
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 466 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The a
The new semiempirical methods, PDDG/PM3 and PDDG/MNDO, have been parameterized for halogens. For comparison, the original MNDO and PM3 were also reoptimized for the halogens using the same training set; these modified methods are referred to as MNDO' and PM3'. For 442 halogen-containing molecules, t