Hello everyone, When I did an optimization calculation I was confused about such erroneous information: STARTING GEOMETRY OPTIMIZATION FOR MULTI
CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 (ENERGY) MAX. NUMBER OF STEPS: 50 *** Long output written to logfile /home/wangmw/BrCl/optg/BrCl_optg.log *** TOO MANY CONTRACTIONS Could anyone give me some suggestion? I am very grateful for everybody's help. Best regards mingwei Mingwei Wang College of Chemistry and Molecular Engineering Peking University [EMAIL PROTECTED]
