You have to use either "active" or "inactive" and to express the geometry by a z-matrix containing the variable you want to optimize. Please look at the manual! H.-J. Werner On Mon, 10 Nov 2003, Luke Thomas wrote:
>I have a question which I hope somebody will be able to help me with. >I am trying to implement a numerical forces calculation using CCSD(T) on a > system with 6 geometric variables. >I would like to just calculate the gradient in one variable, without >calculating the gradient in the other 5. >I have tried setting the step size for the six variables using > >Step, r1=0.01, r2=0.0, r3=0.0 ..... , > >but I am not sure where to putr this command so that MOLPRO sees it. > >I have tried > >hf >ccsd(T) >forces, numerical, step ....., startcmd=hf >but this does not see the step in r2 as zero. > >I have also tried > >hf >ccsd(t) >forces, numerical, startcmd=hf >step, .... > >But this does not work either. > >If I manage to set a set step size of zero for one variable, will it just >ignore the variable and not calcualte the gradient, or will it go through >the whole gradient calculation without a step size. If so, it there a >specific way to use the force command to calculate a gradient in a >specified variable. > >Many thanks, > >Luke Thomas >University College London > > -- Prof. Hans-Joachim Werner Institute for Theoretical Chemistry University of Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart, Germany Tel.: (0049) 711 / 685 4400 Fax.: (0049) 711 / 685 4442 e-mail: [EMAIL PROTECTED]
