UT theoretical chemistry code forum

Thank you so much, Prof. Graeme.

Hello Friends,
After calculation by CINEB, we can obtain the reaction path plot (Energy vs Reaction Coordinate). My question is regarding the Reaction Coordinate [A] axis. It mentions in the brackets "A", this means the unit of the Reaction Coordinates axis or what else? If the A is unit, A should ...

Hi everyone,
Could please define and explain the reaction coordinates which includes on NEB plot after running CINEB, and what do mean you the values it has mentioned (reaction coordinate axis). Could please provide the references regarding the reactions coordinates for CINEB calculations except ...

Hi Dr. Graeme,
Thank you so much and appreciate. It worked, and installed successfully.

Regards.

Hi VTST users,
I have an error when compiling the VTSTCODE for VASP 6.3.2. The error statement is "No rule to make target `bfgs.f90', needed by `bfgs.o'. Stop." Could you please help me to figure out this.
Thank you.

Best Regards.

Hi,
Thank you so much and really appreciate you and your guidance. So I could compile the VTST on VASP 6.3.2 successfully by following your steps.
Thanks again.

Hi,
I need a help to compile the VTST on VASP 6.3.2. When I was installing VTST this error popped out. This is the error message;
No rule to make target `pyamff_fortran/*.f90', needed by `pyamff_fortran/*.o'. Stop.

I followed the all instructions which is mentioned on https://theory.cm.utexas.edu ...