I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them ([email protected]) Please see: http://wien2k.at/reg_user/unsupported/bad-point.mkv http://wien2k.at/reg_user/unsupported/bad-point-2022.mkv With best, Morteza _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
