A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS - IV - GENERALIZATION FOR OPEN-SHELL SYSTEMS

The simple and efficient a priori BSSE-free SCF method (CHA/F) propose d in the previous parts of this series is extended to the case of open -shell systems treated at the single-determinant UHF level of theory. The appropriate equations were derived and sample calculations are pre sented on three different (H-3(+)... H, H2O ... H, and CH4 ... H) syst ems. (C) 1998 John Wiley & Sons, Inc.