𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Towards accurate exchange-correlation potentials for molecules

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Correlated pseudo-potential approach for
✍ D.J. David πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 331 KB

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

Towards an accurate molecular orbital th
✍ BjΓΆrn O. Roos; Kerstin Andersson; Markus P. FΓΌlscher πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 819 KB

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