TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: jbaltrus on June 06, 2009, 04:15:39 AM

Title: HESSIAN for guess
Post by: jbaltrus 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