The only downside to this approach is, that you need a z-matrix to make it work.
Oftentimes a nice little rigid scan will give you a decent result. Thankfully a full relaxed scan is not necessary in most cases. I decided to try smaller increments to increase the resolution but I have quite a few more situations to test so I wanted to just have Gaussian change the increments and recalculate the potential energy. Before, I just ran the "#P BP86/6-311++G**"" with my arene 3.0 angstrom apart and made new input files changing the arene z coordinates in 0.5 angstrom increments but I can't capture that potential energy well. I'm trying to find the distance apart where the two molecules are stabilized. One is a nanotube and the other is an arene and my task was to basically generate this plot. I have already optimized my two molecules. Do I have to change any other commands? The only parameters set are the resource limits and "#P BP86/6-311++G**" Here is what I haveįrom my understanding, this should just move up all of the atoms of the top molecule by 0.2 angstroms in the Z direction.ĭo I just throw this stuff anywhere into the input file? What about the original cartesian coordinate array? Surely it has to stay since the "step" array calls back to atoms 101-112.
I tried following this site's advice īut I'm not sure I constructed the input file correctly. I have the basis set/ correlation methods I need to use and the cartesian coordinates for all the atoms when they are arranged 3.0 angstroms apart. My professor told me gaussian has a scan function to do this but I'm having trouble figuring some things out. I have the cartesian coordinates for two molecules that are in a stacked position and I want to be able to calculate the potential energy at 0.2 angstrom steps from when the top molecule is 3.0 angstroms to 7.0 angstroms away in the z direction.
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