[molpro-user] OptG step

[Rika Kobayashi]

Hi Terry,
Build nf5 on its way - keep an eye out for the module and give it a go.
For others:
Is there any reason why line 828 in opt_drv.f has
        call geta(icol,comm,str,val,1)
when the loop is over i?
Rika
> 
> Hi folks
> 
> What am I missing about the step directive of optg?
> 
> I have this command for molpro:
> {OptG,root=2,readhess; method RF; step 0.05 0.05 0.3}
> 
> But get this in the output:
> 
>  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner
> 
> 
>  Max step sizes:     0.300 (TOTAL)     0.300 (DISTANCES)     2.000 (ANGLES)
> 
> 
> How can I restrict the step length?
> 
> Regards
> Terry
> 
> -- 
> Dr. Terry Frankcombe
> Research School of Chemistry, Australian National University
> Ph: (+61) 0417 163 509    Skype: terry.frankcombe
> 
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