Transition state searches with ONIOM: Difference between revisions
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New page: Gaussian09 uses microiterations in the optimisation of transition states with ONIOM. This is different from Gaussian03. The use of microiterations makes the calculation faster, but in many... |
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Gaussian09 uses microiterations in the optimisation of transition states with ONIOM. This is different from Gaussian03. The use of microiterations makes the calculation faster, but in many cases the exact transition state can be difficult to find (the structure "jumps" around in an area very close to the true transition state, but the optimisation procedure does not succeed in localising the transition state). A solution is to turn off the microiterations with the "noMicro" option. | Gaussian09 uses microiterations in the optimisation of transition states with ONIOM. This is different from Gaussian03. The use of microiterations makes the calculation faster, but in many cases the exact transition state can be difficult to find (the structure "jumps" around in an area very close to the true transition state, but the optimisation procedure does not succeed in localising the transition state). A solution is to turn off the microiterations with the "noMicro" option. | ||
Latest revision as of 11:47, 17 May 2011
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN, G09
Gaussian09 uses microiterations in the optimisation of transition states with ONIOM. This is different from Gaussian03. The use of microiterations makes the calculation faster, but in many cases the exact transition state can be difficult to find (the structure "jumps" around in an area very close to the true transition state, but the optimisation procedure does not succeed in localising the transition state). A solution is to turn off the microiterations with the "noMicro" option.