Ceilidh ... Re^4: IRC in DLCs with frozen atoms or coords

Firefly and PC GAMESS-related discussion club

Re^4: IRC in DLCs with frozen atoms or coords - is this possible?

>Do you really need an IRC? To find a transition state, you may first try linear transit between the reagent and product states. Just perform a series of constrained optimizations along the line connecting the reagent and product minima. The maximum along this line will be a good guess for a transition state. Next, you may try to perform a TS search with some atoms frozen.
>If you already have a TS, you may try linear transit from TS to both reagent and product valleys.

Yes, I do have a TS (or it seems that I have a TS). What does "linear transit" mean?

Wed Mar 23 '11 3:41pm

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