[CP2K-user] [CP2K:18769] How to properly set dimer vectors in CP2K?
D Y
dy201546008 at gmail.com
Fri May 5 05:41:49 UTC 2023
Dear CP2K developers and users,
when i performed transition state search using dimer method, the outputed
restart file contains six columns numbers in &DIMER VECTORS section. But in
manual of CP2K, the &DIMER VECTORS seems only need to set three real
numbers. So i have questions about what are these six columns represents
for and how to set these dimer vectors properly in my input file? could you
provide some suggestions for it?
Best,
DY
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