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yanmingsun18

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Originally posted by zhangmt at 2009-12-14 12:59:
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Originally posted by yanmingsun18 at 2009-12-14 13:14:

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Pople's 6-31g or 6-311g basis sets are not specially designed for transition metals, it is better to use ECP basis sets such as LANL2DZ, SDD, or Aldrich's TZVP, TZVPP, etc.
9Â¥2009-12-14 20:34:40
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