Towards accurate exchange-correlation potentials for molecules
β Scribed by Victoria E. Ingamells; Nicholas C. Handy
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 341 KB
- Volume
- 248
- Category
- Article
- ISSN
- 0009-2614
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somewhat semi-empirical pseudo-potcnlial prwcliurc of tlcnling wilh the clcctron-corrckltion problem is presentccl. It consists of the introtluction ol n corrclntiun factor in coulombic bielectronic integrals. Influcncc of kinetic rncrgy upon lhc corrclalion f;~ctor is t:lkcn into ;~ccount. providin
A computational scheme is proposed for ab initio calculations of electronic spectra of molecular systems. The scheme is firmly based on the different effects that determine the excitation energies and properties of the excited states. It aims to be accurate to better than 0.5 eV for excitation energ