Using the recently introduced delocalized internal coordinates, in conjunction with the classical method of Lagrange multipliers, an algorithm for constrained optimization is presented in which the desired constraints do not have to be satisfied in the starting geometry. The method used is related t
โฆ LIBER โฆ
Harmonic Vibrational Analysis in Delocalized Internal Coordinates
โ Scribed by Jensen, Frank; Palmer, David S.
- Book ID
- 124159767
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 482 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1549-9618
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