[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
More information about the Molpro-user
mailing list