Bond functions for AB initio calculations. MCSCF results for CH,NH, OH and FH

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 (d_lp). The computer time ratios found are: t(BF)/t(dlp) = $\text{1}\text{2}$ for UHF calculations, and $\text{2}\text{3}$ for MC SCF calculations.