| 1:51:23 PM PDT - Mon, Mar 11th 2013 |
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A little lost in your first paragraph:
1. You got transition states from NWChem
2. You put them in MOPAC to find other transition states? What do you mean by complexes?
3. You are using TIGHT to reoptimize the transition states in 1.?
4. What kind of calculation are you trying to do, SCF, DFT, MP2? For DFT it might be worth increasing the accuracy of the grid. For SCF and MP2 you may want to increase the integral accuracy.
For COSMO: What is the error you see for the MP2 frequencies?
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