Hi all, I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized structure: 6 -0.331356 1.896930 0.000000 6 0.315401 3.090807 0.000000 1 -1.423469 1.885035 0.000000 1 -0.225850 4.033166 0.000000 1 1.402796 3.149961 0.000000 6 0.331356 0.596764 0.000000 6 -0.331356 -0.596764 0.000000 1 1.423645 0.599232 0.000000 6 0.331356 -1.896930 0.000000 1 -1.423645 -0.599232 0.000000 6 -0.315401 -3.090807 0.000000 1 1.423469 -1.885035 0.000000 1 0.225850 -4.033166 0.000000 1 -1.402796 -3.149961 0.000000 I have changed the mixing beta several times and also adjusted some coordinates to break symmetry, but the calculation still cannot converge. What else should I pay attention to?
Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121102/86455d5c/attachment.html
