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lixue510

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虫号: 887757
注册: 2009-10-29
专业: 理论和计算化学

[交流] 【求助】g09计算激发态时出错

我用的是以下的计算方法：
%mem=256mb
%rwf=a,4990mb,b,4990mb,c,4990mb,d,4990mb,e,4990mb,f,4990mb,g,4990mb
%chk=es-k.chk
#p RCIS/6-31g* test

esyh

0  1

--link1--
%mem=200mw
%rwf=1,5990mb,2,5990mb,3,5990mb,4,5990mb,5,5990mb,6,5990mb,7,5990mb,8,5990mb
%chk=es-k.chk
%nosave
#p RCIS(Root=1,Read)/6-31G* Guess=Read popt  Test Geom=AllCheck

计算过程死在1002
(Enter /home/qiuyq/g09/l1002.exe)
Minotr:  Closed shell wavefunction.
      Computing CIS/TD-HF/TD-KS derivatives.
      Using Z-Vector for PSCF gradient.
      Skipping F1 and S1 gradient terms here.
      IDoAtm=11111111111111111111111111111111
      Frozen-core window.
      Direct CPHF calculation.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
      NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
      MDV=    209714876 using IRadAn=    0.
      Solving linear equations separately, MaxMat=    0.
      There are    1 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2.
LinEq1:  Iter=  0 NonCon=    1 RMS=1.97D-03 Max=1.41D-01
AX will form    1 AO Fock derivatives at one time.
LinEq1:  Iter=  1 NonCon=    1 RMS=9.46D-04 Max=4.81D-02
LinEq1:  Iter=  2 NonCon=    1 RMS=3.51D-04 Max=1.20D-02
LinEq1:  Iter=  3 NonCon=    1 RMS=1.96D-04 Max=1.22D-02
LinEq1:  Iter=  4 NonCon=    1 RMS=5.69D-05 Max=2.57D-03
LinEq1:  Iter=  5 NonCon=    1 RMS=3.14D-05 Max=2.34D-03
LinEq1:  Iter=  6 NonCon=    1 RMS=1.28D-05 Max=6.19D-04
LinEq1:  Iter=  7 NonCon=    1 RMS=5.65D-06 Max=1.73D-04
LinEq1:  Iter=  8 NonCon=    1 RMS=2.16D-06 Max=9.33D-05
LinEq1:  Iter=  9 NonCon=    1 RMS=7.86D-07 Max=2.49D-05
LinEq1:  Iter= 10 NonCon=    1 RMS=2.95D-07 Max=9.63D-06
LinEq1:  Iter= 11 NonCon=    1 RMS=1.04D-07 Max=3.35D-06
LinEq1:  Iter= 12 NonCon=    1 RMS=3.86D-08 Max=1.16D-06
LinEq1:  Iter= 13 NonCon=    1 RMS=1.65D-08 Max=4.92D-07
LinEq1:  Iter= 14 NonCon=    1 RMS=6.52D-09 Max=2.04D-07
LinEq1:  Iter= 15 NonCon=    1 RMS=2.54D-09 Max=9.43D-08
LinEq1:  Iter= 16 NonCon=    1 RMS=1.20D-09 Max=4.34D-08
LinEq1:  Iter= 17 NonCon=    1 RMS=4.67D-10 Max=1.27D-08
请哪位高手帮忙看看，谢谢了!!!!!!!!!

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