Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

N Godbout, DR Salahub, J Andzelm…

Index: Froeyen, Paul Phosphorus, Sulfur and Silicon and the Related Elements, 1991 , vol. 63, # 3/4 p. 283 - 293

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Citation Number: 2530

Abstract

... There exists no one finite basis set for each element that is small enough to be used in molecular calculations with today's computers ... This technique yielded very good molecu- lar results for main group elements and succeeded with third row elements where the STO-3G ... VOL. ...