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A new iterative procedure for computation of atomic cartesian coordinates

✍ Scribed by Antal Lopata; Árpád István Kiss

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
584 KB
Volume
3
Category
Article
ISSN
0097-8485

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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; Sopkov�, Jana; Bedn�rov�, Lucie; Malo?, Petr; Keiderling, Timothy A. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB 👁 1 views

## Ž . 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