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polymer762

金虫 (小有名气)

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虫号: 489531
注册: 2008-01-02
性别: GG
专业: 高分子物理与高分子物理化

[交流] [求助]在进行溶剂化效应计算时出错

------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM.
Atomic radii       : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : Matrix inversion.
Cavity             : GePol (RMin=0.200 OFac=0.890).
                     Default sphere list used, NSphG= 64.
                     Tesserae with average area of 0.200 Ang**2.
Solvent             : Toluene, Eps    = 2.379000
                           Eps(inf)= 2.232000
                           RSolv = 2.820000 Ang.
------------------------------------------------------------------------------
AdVTs1: ISph= 3103 is engulfed by JSph= 3104 but Ae( 3103) is not yet zero!
Error termination via Lnk1e in /home/soft/g03/l301.exe at Mon Jan  7 15:48:21 2008.
Job cpu time:  0 days  0 hours  0 minutes  8.0 seconds.
[search]AdVTs1[/search]

[ Last edited by zzgyb on 2008-1-10 at 12:03 ]

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