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yangheng8052

银虫 (小有名气)

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注册: 2008-10-13
性别: GG
专业: 原子和分子物理

[交流] 【求助】scan

我的高斯又出问题了，各位大虾帮帮忙，我想扫描100个点
%Chk=BeF.chk
%mem=40mw
# ccsd(t)/6-311++G(3DF,3PD) scan

BeF scan

0 2
Be
F,1,r

r=1.1694,100,0.1
输出文件（末尾）；
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -113.978592012    A.U. after  129 cycles
         Convg  = 0.1488D-02          -V/T =  2.0041
         S**2 = 0.8077
Annihilation of the first spin contaminant:
S**2 before annihilation    0.8077, after    0.7501
Convergence failure -- run terminated.
Error termination via Lnk1e in d:\G03W\l502.exe at Fri Jan 02 23:03:18 2009.
Job cpu time:  0 days  0 hours 20 minutes 36.0 seconds.
File lengths (MBytes):  RWF= 155 Int=    0 D2E=    0 Chk=    13 Scr=    1

[ Last edited by erylingjet on 2009-1-3 at 21:45 ]

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