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7Â¥: Originally posted by linda19918 at 2015-08-16 20:43:38
½á¹¹¿Ï¶¨ÊǶԵ쬼ÆËãµÄÄÜÁ¿ÊÇÕâÑùµÄ

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   free energy    TOTEN  =    -27013.50693412 eV
  free energy    TOTEN  =    -26816.92597603 eV
  free energy    TOTEN  =    -27176.35064060 eV
   ...

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  free energy    TOTEN  =    -79314.15060362 eV
  free energy    TOTEN  =     17584.00683691 eV
  free energy    TOTEN  =     34600.25250465 eV
  free energy    TOTEN  =     -8480.36214930 eV

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linda19918: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-08-15 14:51:44
IDIPOL = 3         
LDIPOL = .TRUE.
2Â¥2015-08-14 14:52:35
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linda19918

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ·ãº® at 2015-08-14 14:52:35
IDIPOL = 3         
LDIPOL = .TRUE.

ÄܽâÊÍÒ»ÏÂËüµÄ×÷ÓÃÊÇʲôÂð£¿ËµÃ÷ÊéÉÏ˵µÃ²»ÊǺÜÇå³þ£¬Ëü˵Ҫpre-converging the orbital without LDIPOL-tag,»¹ÓоÍÊÇcelll Òª×ã¹»´óÊÇÖ¸ºñ¶Èô£¿
3Â¥2015-08-14 15:00:50
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linda19918

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ·ãº® at 2015-08-14 14:52:35
IDIPOL = 3         
LDIPOL = .TRUE.

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