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    ÕýÌâ¾ÍÊÇ ÓÃccsdtËã NaFµÄÓйص¥µãÄܵÄʱºò³öÏÖÁËÎÊÌâ  µ¼ÖÂÏÂÃæËã²»ÏÂÈ¥  ÏÂÃæÊDz¿·ÖÊä³öÎļþ Óõķ½·¨ÊÇccsdt »ù×éÊÇaug-pvdz



The total correlation energy is *************** a.u.
Convergence information after   198 iterations:
Largest element of residual vector : -0.74942338E+33.
Largest element of DIIS residual   :  0.16939470E+25.
  There are                   275  ijk combinations.
   Frozen core orbitals in analytic derivative calculation
The total correlation energy is *************** a.u.
Convergence information after   199 iterations:
Largest element of residual vector :  0.11971474E+34.
Largest element of DIIS residual   : -0.37403535E+25.
  There are                   275  ijk combinations.
   Frozen core orbitals in analytic derivative calculation
The total correlation energy is *************** a.u.
Convergence information after   200 iterations:
Largest element of residual vector : -0.19124322E+34.
Largest element of DIIS residual   :  0.90020086E+25.
  Lambda did not converge !!!
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2Â¥: Originally posted by beefly at 2016-08-12 13:33:03
ÕâÖÖÎÊÌ⣬һ°ãÊÇHF²¨º¯²»¶Ô¡£½¨ÒéÓÃͬÑù»ù×é¡¢½á¹¹£¬ºÍÆäËü³ÌÐòµÄHFÄÜÁ¿±È½ÏÒ»ÏÂ

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