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Molecular dynamics of rigid systems in cartesian coordinates A general formulation

✍ Scribed by Ciccotti, G.; Ferrario, M.; Ryckaert, J.-P.

Book ID
118066114
Publisher
Taylor and Francis Group
Year
1982
Tongue
English
Weight
643 KB
Volume
47
Category
Article
ISSN
0026-8976

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Transfer of molecular property tensors i
Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra
✍ Bou?, Petr; SopkovοΏ½, Jana; BednοΏ½rovοΏ½, Lucie; Malo?, Petr; Keiderling, Timothy A. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 226 KB πŸ‘ 1 views

## Ε½ . A direct transfer of Cartesian molecular force fields FF and electric property tensors is tested on model systems and compared to transfer in internal coordinates with an aim to improve simulation of vibrational spectra for larger molecules. This Cartesian transformation can be implemented