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: Demory, Emilien; Farran, Daniel; Chavant, Pierre Y.; Blandin, Veronique; Baptiste, Benoit Journal of Organic Chemistry, 2012 , vol. 77, # 18 p. 7901 - 7912,12

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Citation Number: 2526

Abstract

... This facilitates the calculation of molecular integrals. For carbon-like atoms, Page 5. 564 CAN. J. CHEM. VOL. 70. 1992 ... in ref. 33), a methylamine complex (Hill et al. in ref. 33), nitro compounds (Redington and Andzelm in ref. 33), organic molecules (Andzelm in ref. ...