Dear wien2k users, my calculation stops after one iteration. The error message is 'RTBIS' - Root must be bracketed for bisection. can anyone explain this message to me? Thanks, S. Wurmehl -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040128/940d1f53/attachment.html