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# MP2/gen Integral=DKH
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1\1\GINC-NODE04\SP\RMP2-FC\Gen\Cs1Rb1\name\08-May-2010\0\\# MP2/gen
Integral=DKH\\\0,1\Rb\Cs,1,4.3\\Version=EM64L-G09RevA.01\State=1-SG\HF
=-10488.3784426\MP2=-10488.3888615\RMSD=7.597e-09\PG=C*V [C*(Rb1Cs1)]\

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# MP2/UGBS guess(indo) Integral=DKH
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1\1\GINC-NODE05\SP\RMP2-FC\UGBS\Cs1Rb1\name\10-May-2010\0\\# MP2/UGB
S guess(indo) Integral=DKH\\\0,1\Rb\Cs,1,4.3\\Version=EM64L-G09RevA.01
\State=1-SG\HF=-10759.4475783\MP2=-10759.4590548\RMSD=2.655e-09\PG=C*V  [C*(Rb1Cs1)]\\@
2Â¥2010-05-18 15:04:33
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Originally posted by beefly at 2010-05-18 21:33:09:
²»¿ÉÄܲîÕâô´ó£¬¼´Ê¹ºÍ×îС»ù×é±È½Ï£¬×î¶àÖ»Äܲ1 hartree£ªÖØÔ­×ÓÊý£©¡£¼ì²éÒ»ÏÂHF¹ìµÀÕ¼¾ÝÊÇ·ñÒ»Ö¡£»¹¿ÉÄÜ·¢ÉúÁË»ù×éÒÀÀµ

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       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
                 (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG)
                 (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
Alpha  occ. eigenvalues -- **********-589.04971-212.16515-190.33495-190.33491
Alpha  occ. eigenvalues -- -190.33491 -89.74429 -45.77127 -38.89039 -38.87668
Alpha  occ. eigenvalues --  -38.87668 -38.54419 -38.54412 -38.54412 -27.83521
Alpha  occ. eigenvalues --  -27.83519 -27.83519 -27.83516 -27.83516 -15.37358
Alpha  occ. eigenvalues --   -9.34989  -7.61111  -7.61066  -7.61066  -7.60985
Alpha  occ. eigenvalues --   -7.60985  -6.93297  -6.93297  -6.93286  -5.70744
Alpha  occ. eigenvalues --   -5.70351  -5.70351  -3.27885  -3.27885  -3.27865
Alpha  occ. eigenvalues --   -3.27865  -3.27861  -2.11817  -1.33481  -0.70938
Alpha  occ. eigenvalues --   -0.70938  -0.70614  -0.49512  -0.49075  -0.49075
Alpha  occ. eigenvalues --   -0.15553


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       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
                 (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
                 (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI)
                 (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA)
                 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
Alpha  occ. eigenvalues -- **********-561.64098-212.13438-190.30259-190.30255
Alpha  occ. eigenvalues -- -190.30255 -77.44271 -68.46967 -68.46962 -68.46962
Alpha  occ. eigenvalues --  -45.73965 -38.51214 -38.51201 -38.51201 -27.80330
Alpha  occ. eigenvalues --  -27.80327 -27.80327 -27.80318 -27.80318 -12.54071
Alpha  occ. eigenvalues --   -9.56621  -9.56605  -9.56605  -9.31841  -6.90121
Alpha  occ. eigenvalues --   -6.90103  -6.90103  -4.62803  -4.62798  -4.62798
Alpha  occ. eigenvalues --   -4.62785  -4.62785  -3.24712  -3.24705  -3.24705
Alpha  occ. eigenvalues --   -3.24690  -3.24690  -1.55366  -1.30469  -0.79716
Alpha  occ. eigenvalues --   -0.79562  -0.79562  -0.67816  -0.67732  -0.67732
Alpha  occ. eigenvalues --   -0.11975
5Â¥2010-05-19 08:44:17
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Cs: -7780.59443740
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exabyss916

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Originally posted by beefly at 2010-05-19 13:42:44:
UHF/UGBSÄÜÁ¿
Rb: -2978.86122825
Cs: -7780.59443740
×ܺͣº-10759.45566565£¬ºÍÄãËãµÄRHFÄÜÁ¿²î²»¶à¡£

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7Â¥2010-05-19 14:30:51
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