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