Thank
you, Steven! That solved the problem! From:
owner-chemistry+jdeng==ppg.com]-[ccl.net
[mailto:owner-chemistry+jdeng==ppg.com]-[ccl.net] On Behalf Of Steven
Bachrach sbachrac::trinity.edu You also need to use the keyword
"guess=(mix,always)" On Thu, Apr
21, 2011 at 7:28 AM, Deng, Jun jdeng^-^ppg.com <owner-chemistry+*+ccl.net> wrote: Hi,
It is
indicated in literature that the transition state of E/Z isomerization of
2-butene is a bi-radical state with 90 degree of twist along the central C-C
bond. However, I could not locate the transition state using DFT based
method implemented in Gaussian. I have tried restricted and unrestricted
singlet state, starting from various geometries, using “scan” key
words, using QST3 method... Will
you provide any suggestion? Thanks, Jun
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