[molpro-user] MPPX: embarrassingly parallel computation of numerical gradients and Hessians
redaelli at cscs.ch
Wed Jul 25 12:33:15 BST 2007
Dear MOLPRO users,
among the others one of the "New features of MOLPRO2006.1" (ref. entry
18 into B.1 section of User's manual) is "Automatic embarrassingly
parallel computation of numerical gradients and Hessians (mppx Version)".
For benchmarking reasons, I would like to test such a feature on
multiple geometries at once, but I'm finding any information in both
User's manual and provided tests.
Any hints will be really welcome.
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