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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 202 | 16 Jun 2006, 02:06 PM CEST | bluemolecule | Hi, all
Have you met the similar error shown below in freq calculations ? Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole -------- ---------- ---------- -1578.281080, 534370.510851, -211399.961600 78.340936, 17973.009116 , 352.929224 155.732862 , 38.693240 , 1.510405 231.360224, 16439.096878 , 953.333207 952.961195 , 3210.699138, 766.925005 2121.398771 , 22188.572431 , 11798.580081 I'm looking for a minimum which is to be verifyed by freq calculation. Unfortunately, some unknown error has happend in freq calculations so that I cannot judge the results correctly. I have met this situation twice and last time I fixed it by adding "lshift" in SCF block while this time the same setting doesn't works. the frontier MO are shown below: AA 10 A 1.00 -0.24049510393872E+00 -6.5442 AA 10 B 1.00 -0.23934301666105E+00 -6.5129 AA 11 A 1.00 -0.13414948283151E+00 -3.6504 AAA 4 A 0.00 -0.13374206751979E+00 -3.6393 AAA 4 B 0.00 -0.12800319846104E+00 -3.4831 |
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Received on 2006-06-17 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET