Donnerstag, 17. März 2011

Shell 003: Data Handling

The computation of a transition state (TS) can take a significant amount of time.
For a given system, the TS was first located in a subset of the system and then reinserted into the full system. Then the full system was reoptimized, but unfortunately the TS is no longer confirmed by a frequency calculation.
My guess is that the environment forces the TS into a local minimum. So the idea is not to let the TS readjust to the environment, but only the environment to the TS.
How to include this approach in the file naming?

On another aspect. The following is a situation which I encounter many times. I compute some structure which is part of a reaction. This structure now needs to be processed by different methods. Either as a starting point for a new method which leads to a new geometry, or a method which gives information about the quality of the structure as it is right now (its gradient, its hessian). For the files which arise from this structure, how do I indicate that they are in this "parent-child" relation?