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Re^3: irc calculation

Luca Maidich

Hello gensz,
probably I have not been very clear, I apologize for that.

Regarding the link between the value of FORWRD and the direction of the IRC serach the following is valid:
- FORWRD=.T. -> searches in positive direction of the imaginary mode;
- FORWRD=.F. -> searches in negative direction of the imaginary mode.

Here's the cut/paste text taken from the manual
--- Start ---
FORWRD = A logical variable controlling the direction to proceed away from a saddle point. The forward direction is defined as the direction in which the largest magnitude component of the imaginary normal mode is positive. (default =.TRUE.)
--- End ---

To view your IRC graph with Gabedit you should follow these steps:
- After starting Gabedit and entering in the "Draw Geometry" menu right click on the screen and from the menu choose Read -> Geometries Convergence -> From a Firefly IRC file;
- Search for your IRCDATA file, in doing this be careful that in the bottom right corner there's an asterisk meaning that you are looking for all files (i.e. not with a particular extension, by default the string is *.irc);
- Load your file.

If you want to see an animation of you IRC you should do pretty the same steps but from the menu "Display Geometry/Orbitals/Density/Vibration" (next to the "Draw Geometry" button).

Kind Regards
Luca Maidich

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