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Re^4: A Problem with 2D PES scan
By the way, if you set both orig1 and orig2 to 0, the program sets both 1-2-3-4 and 2-3-4-5 torsions to 0, which causes SCF inconvergence due to very bad geometry (two chlorine atoms overlap). So, to successfully run you task, remove either orig1 or orig2 or both.
Wed Dec 26 '12 6:04am
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