Towards Raman Optical Activity Calculations of Large Molecules
✍ Scribed by Gérard Zuber; Michael-Rock Goldsmith; David N. Beratan; Peter Wipf
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 79 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
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📜 SIMILAR VOLUMES
## Numerical errors in total energy values in large-scale Hartree᎐Fock calculations are discussed. To obtain total energy values within chemical accuracy, 0.01 kcalrmol, stricter numerical accuracy is required as basis size increases. In molecules with 10,000 basis sizes, such as proteins, numerica
## Abstract In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the dou