Title:

APPLICATION OF EXPLICITLY CORRELATED GAUSSIANFUNCTIONS TO LARGE SCALE CALCULATIONS ONSMALL ATOMS AND MOLECULES

Creator:

Komasa Jacek

Contributor:

Cencek Wojciech, Rychlewski Jacek

Abstract:

Exponentially Correlated Gaussian wave functions are applied to variational calculations of thetotal electronic energy of several a few-electron atomic and molecular systems. It is shown thatthis powerful approach enables to obtain extremely accurate results not only for two-electronsystems but also for three- and four-electron atoms and molecules.

Place of publishing:

Poznań

Publisher:

OWN

Resource Type:

artykuł

Format:

application/pdf

Language:

eng