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I want to optimize the geometry of Dithiobis succinimidyl propionate (DTSP) with B3LYP. I used Gaussianview to construct DTSP without any restriction. However, the C-O bond broke and two head groups(C4H4NO3-, ) came together during optimization. The structure is totally changed. At last, the calculation died at link 9999. What should I do if I want to avoid this? |
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2Â¥2010-07-28 09:27:09
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3Â¥2010-07-28 09:36:09
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4Â¥2010-07-28 10:17:45
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5Â¥2010-07-29 13:33:28
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