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Topic: Gaussian - Inputs  (Read 4151 times)

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Offline Carlangas

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Gaussian - Inputs
« on: May 21, 2011, 08:35:04 PM »
Hi everybody,

I'm doing some calculations in Pd - Pt clusters, so this its my 1st time in Gaussian (I've worked in Gamess USA). I've found some problems with Opt and SCF's number of cycles.

For example, if I write in the input file:
#P B3PW91/LANL2DZ nosymm Opt(maxcycle=350) Test scf(maxcycle=500) I've got E(UB3PW91) =  -118.777612595 but with
#P B3PW91/LANL2DZ nosymm Opt Test scf(maxcycle=500) E(UB3PW91) =  -118.777612731.

As you can see changing the number of maxcycle in Opt, the energy values change so somebody has worked with Gaussian before? Did you change the number of maxcycles in Opt? So what is the best way to carry out the calculations? Letting Gaussian optimize without changing the Opt's maxcycles (20 by default)? Or changing them??

Thanks in advance.

Pedro Alexis Baldera Aguayo
Estudiante de Química
Fuel Cells and Solar Energy Group
Centro de Tecnologías de Información y Comunicaciones
Universidad Nacional de Ingeniería
Lima - Peru

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