How to find transition state in ORCA using ScanTS or OptTS?

Quantum chemistry-ORCA software package. I performed a geometry scan first : ! PBE0 SVP NumFreq D3 TightSCF ! ScanTS %geom Scan B 7 27 = 2.654, 0.9, 40 end end ----> It...

27 October 2017 572 4 View