Author Topic: HESSIAN for guess  (Read 3048 times)

jbaltrus

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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?

thanks

JOnas