Are NEB function (for pure QM instead of QM/MM) and input also changed a lot from 6.1 to 6.2? Can you also explain a bit what 'impose', 'nhist', 'stepsize' and 'kbeads' do? Thank you!
Quote:Bylaska Jan 18th 5:00 pmThe input I posted is in the development tree and will part of the next release. You can download a development snapshot and use it, or you can use the input in the 6.1 QA. The older version of the string code doesn't converge very quickly, but it should work. |