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Re^3: POLYMER GEOMETRY OPTIMIZATION

sanya
sanya@photonics.ru


Are you sure atom #34 should be carbon? The molecule is a fragment of the polymer, so it should be properly capped, namely, atom #34 should be hydrogen. In this case, everything becomes quite clear: ICHARG=0, MULT=1

[ This message was edited on Sat Jan 31 '15 at 7:16pm by the author ]


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