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Re: [cclib-devel] Getting Turbomole onto trunk
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From: Jonas B. <jas...@ya...> - 2009-08-30 01:25:22
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Uhm... Would you gents be able to parse me a nice graph of bond or dihedral scan created by Turbomole? Probably Gaussum would be able to display it nicelySee below The trick is that it prints only coords but doesn;t print what has been scanned (bond, angle, dihedral) so there should be a way to add that on the x axis manually Jonas 40 Energy = -1176.7013305840 O -5.1893527 -0.0327769 -1.4851933 0.00 -0.0000000 -0.0000000 -0.0000000 O -3.9288522 -0.0272882 2.9307797 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.1549531 -0.0060382 -2.1207164 0.00 -0.0000000 -0.0000000 -0.0000000 N -0.6696783 -0.0359589 -0.4599501 0.00 -0.0000000 -0.0000000 -0.0000000 N -4.5289602 0.0263674 0.7245795 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.2505473 0.0033429 1.3894428 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.7007660 0.0291411 -3.4761218 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9813278 0.0078647 -4.1116565 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2091897 0.8338020 -3.5954941 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2708332 -0.7329083 -3.6107414 0.00 -0.0000000 -0.0000000 -0.0000000 C -0.8611623 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