[molpro-user] OptG step

Terry Frankcombe tjf at rsc.anu.edu.au
Thu Apr 8 06:40:34 BST 2010

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?


Dr. Terry Frankcombe
Research School of Chemistry, Australian National University
Ph: (+61) 0417 163 509    Skype: terry.frankcombe

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