Author Topic: HESSIAN for guess  (Read 4307 times)


  • Full Member
  • ***
  • Posts: 71
  • Karma: +0/-0
HESSIAN for guess
« on: June 06, 2009, 04:15:39 AM »
1. Is there a way to specify initial Hessian calculation at lower level of theory before higher level of theory optimization run and have it read by the input? I am  not talking about uff hessian
2. On the other hand, what should I do to calculate frequencies from the optimized geometry? Which files should I delete/update/add? Would copying converged coordinates into the input file and running aoforce suffice?