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李巍李巍

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虫号: 2163127
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专业: 理论和计算化学

[求助] 死在l801 已有2人参与

我算了一个构型优化的体系，但它老是死在l801，这是由于什么原因呢？望高手给予帮助。
这是一部分.out文件
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Requested convergence on RMS density matrix=1.00D-08 within 400 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq=  2540014792.
SCF Done:  E(RHF) =  -856.711541994    A.U. after 14 cycles
         Convg  = 0.5613D-08          -V/T =  2.0019
         S**2 = 0.0000
ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Diagonalization in DiagDN via DSPEV failed.
Error termination via Lnk1e in /home/gauss/g03e01/g03/l801.exe at Mon Oct 20 17:33:49 2014.
Job cpu time:  0 days  4 hours 47 minutes  2.4 seconds.
File lengths (MBytes):  RWF=    92 Int=    0 D2E=    0 Chk=    32 Scr=    1

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1楼 2014-10-22 08:38:21

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李巍李巍

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2楼: Originally posted by 枪下游魂 at 2014-10-22 09:10:52
输入文件贴出来看下呗

# mp2/aug-cc-pvdz opt(maxcycle=400) freq=noraman  scf(maxcycle=400) counter=3

Title Card Required

0 1
C                -1.83527900 2.41358500 0.00000000    1
C                0.00000000 0.28620900 0.00000000    1
C                -2.29550100 1.08239300 0.00000000    1
C                -1.38639100 0.01172000 0.00000000    1
C                0.47463700 1.61723100 0.00000000    1
C                -0.45105000 2.67364100 0.00000000    1
H                -3.36987400 0.87788900 0.00000000    1
H                -1.73442300 -1.02471900 0.00000000    1
H                1.55078300 1.80997100 0.00000000    1
H                -0.09122500 3.70642400 0.00000000    1
H                -2.54940800 3.24117900 0.00000000    1
C                0.93996100 -0.80789900 0.00000000    1
N                1.70913600 -1.71245000 0.00000000    1
P                2.87432600 -4.16120600 0.00000000    2
H                3.51363300 -3.41773500 1.03538500    2
H                3.51363300 -3.41773500 -1.03538500    2
F                3.96531600 -5.45399200 0.00000000    2
N                -4.14737500 5.07625000 0.00000000    3
C                -4.93289700 5.95936700 0.00000000    3
H                -5.64905500 6.76466600 0.00000000    3