Prospects of using the second-order perturbation theory of the MP2 type in the theory of electron scattering by polyatomic molecules

0441389 - ÚFCH JH 2016 RIV US eng J - Journal Article
Čársky, Petr
Prospects of using the second-order perturbation theory of the MP2 type in the theory of electron scattering by polyatomic molecules.
AIP Conference Proceedings. Roč. 191, č. 2015 (2015), s. 191-192. ISSN 1551-7616
R&D Projects: GA MŠMT OC09079; GA MŠMT(CZ) OC10046; GA ČR GA202/08/0631
Grant - others:COST(XE) CM0805; COST(XE) CM0601
Institutional support: RVO:61388955
Keywords : electron-scattering * calculation of cross sections * second-order perturbation theory
Subject RIV: CF - Physical ; Theoretical Chemistry

So far the second-order perturbation theory has been only applied to the hydrogen molecule. No application was attempted for another molecule, probably because of technical difficulties of such calculations. The purpose of this contribution is to show that the calculations of this type are now feasible on larger polyatomic molecules even on commonly used computers.
Permanent Link: http://hdl.handle.net/11104/0244618