How to extract bonds length, when it's messing from output file ?

maximos

Hi there,
I run a single point energy calculation using gaussian for 100 points from IRC calculation, and i tried to extract a specific bond length from those 100 files usig a shell script, i found nothing, i checked an output file and i found that the portion concerning bonds length is missing.
My question is : Is it possible to extract bonds length without opening each file alone in gaussview, and select two atoms and find the length ? and even i lost the irc output file.


Thanks in advance

dnlx

Is it possible to extract the coordinations of the atom pairs of interests with your script? Then you can calculate the distance between each pair with the Pythagorean theorem.

zjxitcc

You lost the IRC .out/.log file, but you have 100 frames of geometries from IRC calculation? It sounds strange.

maximos

dnlx 发表于 2022-2-17 00:08
Is it possible to extract the coordinations of the atom pairs of interests with your script? Then yo ...

Thank you very much dlnx, it work.

maximos

dnlx 发表于 2022-2-17 00:08
Is it possible to extract the coordinations of the atom pairs of interests with your script? Then yo ...

Thank you very much dlnx, it work.

maximos

zjxitcc 发表于 2022-2-17 00:35
You lost the IRC .out/.log file, but you have 100 frames of geometries from IRC calculation? It soun ...

The IRC has 500 point, I choose 100 points for single point energy calculation, and i delete it somehow. I thought i never need it again