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zzjjungle

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Current total energy, E     =  -4450.060361328     eV
Current free energy (E-TS)  =  -4450.096217650     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -4450.078289489     eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
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pengliusss

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liliangfang: ½ð±Ò-1, Ó¦ÖúÖ¸Êý-1, ·ÇÓ¦ÖúÇëÎðÑ¡ÔñÓ¦Öú»ØÌû 2012-12-01 20:13:09
ÎÒÒ²ÊÇ:*Warning* max. SCF cycles performed but system has not reached the groundstate---------------Ôõô°ì???
2Â¥2012-11-29 09:51:31
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zzjjungle

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by pengliusss at 2012-11-29 09:51:31
ÎÒÒ²ÊÇ:*Warning* max. SCF cycles performed but system has not reached the groundstate---------------Ôõô°ì???

3Â¥2012-11-29 14:30:03
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gexincumt

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-12-01 20:13:21
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