From: Jos T. <jlt...@gm...> - 2015-05-06 13:45:07
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Dear Reader, When i want to parse a Gaussian output consisting of multiple steps I get an AssertionError. Do you have any suggestions? or do i really have to split the file first? Kind regards, Jos The job: %chk=hclsto.chk # am1/sto-3g opt Title Card Required 0 1 H 0.0 0.0 0.0 Cl 0.0 0.0 1.1 --link1-- %chk=hclsto.chk # geom=check mp2/6-31G plus 1 2 |