APPLICATION OF EXPLICITLY CORRELATED GAUSSIANFUNCTIONS TO LARGE SCALE CALCULATIONS ONSMALL ATOMS AND MOLECULES
Komasa Jacek
Cencek Wojciech, Rychlewski Jacek
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.
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