Programs for quantum-chemical calculations of large molecules within a π-electron approximation
✍ Scribed by V. A. Gubanov; V. D. Inishev; A. K. Chirkov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1971
- Tongue
- English
- Weight
- 128 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The vector (observable) part of the hyperpolarizability tensor for frequency doubling, b"\_( -2w; w, o), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experimen
## 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
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.