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[ÇóÖú] G03ÖеÄ(Polarized solute)-Solvent µÄÖµÔÚG09ÖÐÔõôÕÒµ½

Ïë¿´Ò»ÏÂG03ÓëG09ÔÚÓÃCPCM¹¹ÐÍËãÈܼÁ»¯Ð§Ó¦Ê±ÊDz»ÊÇ´æÔÚ²î±ð£¬µ«ÊÇÔÚG09ÖÐÕÒ²»µ½ÈçÏÂG03ÖÐÐÎʽµÄÄÜÁ¿
SCF Done:  E(RB+HF-LYP) =  -705.950404028     A.U. after    1 cycles
             Convg  =    0.2712D-08             -V/T =  2.0043
             S**2   =   0.0000
--------------------------------------------------------------------
Variational C-PCM results
=========================
                     (a.u.) =    -705.811765
                     (a.u.) =    -705.950404
Total free energy in solution:
  with all non electrostatic terms            (a.u.) =    -705.937573
--------------------------------------------------------------------
(Polarized solute)-Solvent               (kcal/mol) =     -87.00
--------------------------------------------------------------------
Cavitation energy                        (kcal/mol) =      27.22
Dispersion energy                        (kcal/mol) =     -21.06
Repulsion energy                         (kcal/mol) =       1.89
Total non electrostatic                  (kcal/mol) =       8.05
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duchunmei: »ØÌûÖö¥ 2012-10-24 21:33:03
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4Â¥: Originally posted by lishijunzong at 2012-10-24 00:11:22
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# b3lyp/6-311+g(d,p) opt scrf=(solvent=water,read,cpcm) freq  smd Extranaliteration
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duchunmei: ½ð±Ò+2, ¡ïÓаïÖú 2012-10-23 21:27:23
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2Â¥: Originally posted by lishijunzong at 2012-10-23 14:06:28
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duchunmei: ½ð±Ò+2, ¡ïÓаïÖú 2012-10-24 11:11:51
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3Â¥: Originally posted by duchunmei at 2012-10-23 21:20:05
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4Â¥: Originally posted by lishijunzong at 2012-10-24 00:11:22
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duchunmei

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4Â¥: Originally posted by lishijunzong at 2012-10-24 00:11:22
Êǵģ¬Á½¸ö¹Ø¼ü´Ê¶¼µÃÓÐ...

ÄãºÃ£¬ÎÒ°´ÕÕÄã˵µÄ°Ñ¹Ø¼ü´Ê¼Ó½øÈ¥ÁË£¬µ«ÊÇÖ±½Ó¾ÍËÀµôÁË£¬»á²»»áÊÇÎÒ¼ÒµÄλÖò»¶Ô°¡£¬ÎÒÏëÎÊһϣ¬ÕâÁ½¸ö¹Ø¼ü´Ê¼ÒÔÚÄĸöλÖã¿Î÷ÃæÊÇÎҷŵÄλÖÃ
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%mem=6000MB
# b3lyp/6-311+g(d,p) opt scrf=(solvent=water,read,cpcm) freq  smd Extranaliteration
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duchunmei: ½ð±Ò+2, ¡ïÓаïÖú 2012-10-25 09:22:34
gmy1990: ½ð±Ò+1 2012-10-26 12:21:24
ÒýÓûØÌû:
7Â¥: Originally posted by duchunmei at 2012-10-24 21:32:32
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# b3lyp/6-311+g(d,p) opt  ...

# b3lyp/6-311++g(d,p) scf=tight scrf=(PCM,solvent=benzene,read,smd,Dovacuum,ExternalIteration)
8Â¥2012-10-24 22:43:04
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duchunmei

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by lishijunzong at 2012-10-24 22:43:04
# b3lyp/6-311++g(d,p) scf=tight scrf=(PCM,solvent=benzene,read,smd,Dovacuum,ExternalIteration)...

ÄãºÃ£¬ÎÒÊÔÁËһϣ¬»¹ÊDz»ÐУ¬ËãÉϺܿì¾ÍËÀµôÁË£¬ÕâÊÇÎÒµÄÊä³ö½á¹û Âé·³Äã¸ø¿´Ò»Ï£¬ÎÊÌâÔÚÄĶù£¬Ð»Ð»ÁË£¡----------------------------------------------------------------------
# b3lyp/6-311+g(d,p) opt scf=tight scrf=(CPCM,solvent=water,read,smd,D
ovacuum,ExternalIteration) freq
----------------------------------------------------------------------
Only single-points with this SCRF method.
Error termination via Lnk1e in /home/liuyuxia/g09/l1.exe at Thu Oct 25 09:17:32 2012.
Job cpu time:  0 days  0 hours  0 minutes 30.2 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
9Â¥2012-10-25 09:22:24
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gmy1990: ½ð±Ò+1 2012-10-26 12:21:31
ÒýÓûØÌû:
9Â¥: Originally posted by duchunmei at 2012-10-25 09:22:24
ÄãºÃ£¬ÎÒÊÔÁËһϣ¬»¹ÊDz»ÐУ¬ËãÉϺܿì¾ÍËÀµôÁË£¬ÕâÊÇÎÒµÄÊä³ö½á¹û Âé·³Äã¸ø¿´Ò»Ï£¬ÎÊÌâÔÚÄĶù£¬Ð»Ð»ÁË£¡----------------------------------------------------------------------
# b3lyp/6-311+g(d,p) opt s ...

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10Â¥2012-10-25 10:34:54
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