TS optimization

[saja.mahdizadeh]

Hi all,

I'm gonna to do a TS optimization started from a good initial guess from NEB calculation, but it ended up with the product structure. Can somebody help me with this problem?

[Sibo Lin]

Try using the input file I posted in a previous thread: https://groups.google.com/g/nwchem-forum/c/-UHkkrLuX8o/m/H5aqn3_KAQAJ

[saja.mahdizadeh]

Thank you so much but when I add "geometry adjust" command, I get the following error:

geom_input: cannot find geometry to adjust 

p.s.: I am doing QMMM calculations.

[Sibo Lin]

In the Google groups forum, some of my input file was condensed. You have to press the "..." to expand the geometry section. You will need to change the atoms and coordinates to your coordinates. You will also have the change the line "bond 2 12 r constant" . I was investigating a TS where the bond between atoms 2 and 12 was forming. You need to figure out what bond can be used to define your reaction coordinate, and add those atom numbers into the input. 

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