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lqy7606

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2Â¥2007-11-06 08:09:37
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mengsk

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3Â¥2007-11-09 09:54:40
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zzgyb

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If you add the line
print eigenvectors
to the input file the all the MO coefficients will get printed to the outmol file. You can add this line anywhere in the input file.

To do this from the UI you need first to "save files" from the DMol3 calculation dialog, then edit the input file and finally use "run files."
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4Â¥2007-12-04 21:43:41
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