| 11:28:24 AM PDT - Thu, May 7th 2015 |
|
Thank you!
Would you mind explaining a couple of the parts in greater detail? Specific questions below.
'ko_dist' presumably is the distance to adjust the bond between atoms 1 and 2. What does 'constant' do?
I assume that the [2.0] and [4.0] with the pes_scan function are the distances to adjust to. Is '2' the number of distances?
If I wanted to run these calculations with 'task dft gradient' instead of scf energy, would I replace the last two terms in the pes_scan function with 'dft' and 'task_gradient' ?
Thanks you very much for your help!
- Morgan
|