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木虫 (小有名气)

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注册: 2011-03-21
性别: MM
专业: 理论和计算化学

[求助] 计算终止

我在用MP2计算能量时，为什么总是自己停掉，并且不报任何出错信息，算的是溶剂效应，出错信息如下：
Rotational constants (GHZ):    2.5890892    0.2702878    0.2583630
Standard basis: 6-31G(d,p) (6D, 7F)
There are 230 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
230 basis functions, 392 primitive gaussians, 230 cartesian basis functions
40 alpha electrons    40 beta electrons
   nuclear repulsion energy    520.9809584457 Hartrees.
NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
------------------------------------------------------------------------------
United Atom Topological Model (UA0  parameters set).
  Nord Group  Hybr  Charge Alpha Radius       Bonded to
1 NH2 *    0.00 1.00  2.030 C4 [s]
4 C    *    0.00 1.00  1.925 N1 [s]  N5 [d]  N6 [s]
5 NH *    0.00 1.00  1.930 C4 [d]  C10  [s]
6 NH2 *    0.00 1.00  2.030 C4 [s]
10 CH3 *    0.00 1.00  2.525 N5 [s]
14 NH2 *    0.00 1.00  2.030 C17  [s]
17 C    *    0.00 1.00  1.925 N14  [s]  N18  [d]  N19  [d]
18 NH *    0.00 1.00  1.930 C17  [d]  C23  [s]
19 NH2 *    0.00 1.00  2.030 C17  [d]
23 CH3 *    0.00 1.00  2.525 N18  [s]
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : C-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= 10.
                     Tesserae with average area of 0.200 Ang**2.
1st derivatives    : Analytical q*S(x)*q algorithm for C-PCM (CSMder).
                     Cavity 1st derivative terms included.
Solvent             : Diethylether, Eps    = 4.335000
                           Eps(inf)= 0.000000
                           RSolv = 2.785000 Ang.
------------------------------------------------------------------------------
有哪位高手知道，麻烦指点一下！本人要算的很多，亟待解决！！

[ Last edited by 不喜欢豆芽 on 2011-8-24 at 21:38 ]

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