Tips for Transition States: Molecules on surfaces
Автор: AmsterdamDensityFunctional
Загружено: 2020-10-30
Просмотров: 815
We'll use H2 insertion to graphene to show how to:
use proper 2D periodic boundary conditions for molecules on surfaces
use a quick PES scan to get close to our TS with DFTB
get rid of a spurious imaginary mode
pass on DFTB coordinates and Hessian to DFT
use PES point characterization to determine more quickly if you have indeed found a TS
Towards the end some more tips if you can not use a lower-level method such as DFTB or MOPAC to help you find a reasonable starting point geometry and/hor Hessian.
You can use regions to calculate a partial Hessian. You can also use coarser DFT settings at first for a quicker PES scan.
See also a longer video demoing NEB and PES Scans for a homogeneous catalysis reaction: • Tips & Tricks for finding transition state...
0:30 slice a surface
0:45 generate a supercell
2:42 set up a 2D PES Scan
4:57 copy highest point on PES as TS initial structure
7:21 check imaginary modes, adjust structure for 2nd imaginary mode
9:44 verify new TS run for 1 imaginary mode
Post your comments and questions below, and also keep us posted with suggestions for future videos!
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