Hello all,
What is the different between clean process and optimization process in Gaussian 09 ? So that if only a clean process is done on the system it can be said to become an optimized ??
With Warm Regards
In Short, Clean function in Gaussview is just there to help the users in order to create a reasonable input structure. Sloppy initial guess structure can cost computational time as well as can end up in abnormal termination of gaussian. Although the 'Clean' function can indeed create a better input structure, it is usually far away from the optimized geometry obtained via any decent level of theory by modern standard. Also, the optimized structure will vary based on the level of theory employed, so if one only use the clean function without doing any calculation, the resulting structure can not be said as optimized.
Also, point to note that clean function is a feature of Gaussview the visualizer, not a part of Gaussian09 package.
In Short, Clean function in Gaussview is just there to help the users in order to create a reasonable input structure. Sloppy initial guess structure can cost computational time as well as can end up in abnormal termination of gaussian. Although the 'Clean' function can indeed create a better input structure, it is usually far away from the optimized geometry obtained via any decent level of theory by modern standard. Also, the optimized structure will vary based on the level of theory employed, so if one only use the clean function without doing any calculation, the resulting structure can not be said as optimized.
Also, point to note that clean function is a feature of Gaussview the visualizer, not a part of Gaussian09 package.
Dear Dr. Turbasu Sengupta,
Thank you very much for your good and informative answer.
Kind regards
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