From: Geoffrey H. <ge...@ge...> - 2011-06-28 18:19:04
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On Jun 13, 2011, at 1:17 PM, Pierre Vitorge wrote: > d etc functions of each MO: is it possible to get these percentages? typically > as a text file. Maybe it exists in CCLIB? How to be sure of what is exactly > calculated? I'd definitely use cclib: http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Calculation_methods Hope that helps, -Geoff |