par Neisius, Daniel ;Verhaegen, Georges
Référence Chemical physics letters, 89, 3, page (228-233)
Publication Publié, 1982-06
Article révisé par les pairs
Résumé : Separate optimized s and p bond functions (BFs) were added to the corresponding Dunning basis sets (11s,6p15s) → (5s,4p13s) for the four hydrides. Properties calculated with these basis sets are quasi-identical to those obtained with conventional polarization functions (dlp). The computer time ratios found are: t(BF)/t(dlp) = 1 2 for UHF calculations, and 2 3 for MC SCF calculations. © 1982.