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
โฆ LIBER โฆ
On calculations of excitation energies using semiempirical MO methods
โ Scribed by Einar Lindholm
- Book ID
- 107802169
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 112 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0022-2852
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