[molpro-user] ADD and SCALE for numerical gradients

Kelly Higgins higgins at otto.harvard.edu
Wed Jan 26 01:02:04 GMT 2005


Hello,

Has any progress been made on the ability to use the ADD and SCALE 
commands with numerical gradients?  This has been mentioned a couple of 
times in the past because it would be very nice to be able to perform 
counterpoise corrected geometry optimizations at the CCSD(T) level.

Thanks,
Kelly
-- 
Kelly J. Higgins
Postdoctoral Research Associate
Department of Chemistry and Chemical Biology
Harvard University
Cambridge, MA  02138

617-495-4020
higgins at otto.harvard.edu



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