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gaussian Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe

我在算raman光谱时,在旋转结构到特定节点时,常会碰到这个问题
计算指令是
%mem=8GB
%nprocs=8
#p freq=raman pbepbe/6-311++g(d,p) nosymm guess=read iop(7/33=1)
结果
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe at Tue Mar 27 15:39:37 2012.
Job cpu time:  0 days  1 hours  9 minutes 42.6 seconds.
File lengths (MBytes):  RWF=     86 Int=      0 D2E=      0 Chk=      5 Scr=      1
查了一下,也有人有相同状况,但有没有可以解决得方式

用户评论

zhangmt  2012-03-27

频率分析出错,给出的错误信息太少。把出错信息前面的那些行多贴出来一些。

chunchi77726  2012-03-27

Generate precomputed XC quadrature information.
          Keep J ints in memory in canonical form, NReq=419022886.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    51 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
Will reuse    3 saved solutions.
     45 vectors produced by pass  0 Test12= 1.11D-14 1.96D-09 XBig12= 3.75D-01 2.42D-01.
AX will form    45 AO Fock derivatives at one time.
     45 vectors produced by pass  1 Test12= 1.11D-14 1.96D-09 XBig12= 1.25D-01 1.31D-01.
     45 vectors produced by pass  2 Test12= 1.11D-14 1.96D-09 XBig12= 5.03D-04 2.99D-03.
     45 vectors produced by pass  3 Test12= 1.11D-14 1.96D-09 XBig12= 1.13D-06 1.45D-04.
     45 vectors produced by pass  4 Test12= 1.11D-14 1.96D-09 XBig12= 4.10D-10 2.33D-06.
     22 vectors produced by pass  5 Test12= 1.11D-14 1.96D-09 XBig12= 2.14D-12 2.88D-07.
     21 vectors produced by pass  6 Test12= 1.11D-14 1.96D-09 XBig12= 2.17D-13 9.26D-08.
     15 vectors produced by pass  7 Test12= 1.11D-14 1.96D-09 XBig12= 1.56D-14 2.07D-08.
      4 vectors produced by pass  8 Test12= 1.11D-14 1.96D-09 XBig12= 5.13D-16 3.57D-09.
      3 vectors produced by pass  9 Test12= 1.11D-14 1.96D-09 XBig12= 5.40D-16 3.56D-09.
      2 vectors produced by pass 10 Test12= 1.11D-14 1.96D-09 XBig12= 3.22D-16 2.48D-09.
      1 vectors produced by pass 11 Test12= 1.11D-14 1.96D-09 XBig12= 7.59D-16 4.37D-09.
Inverted reduced A of dimension   293 with in-core refinement.
FullF1:  Do perturbations    1 to     3.
Isotropic polarizability for W=    0.000000      100.01 Bohr**3.
Spurious integrated density or basis function:
NE=   56 NElCor=    0 El error=3.53D-03 rel=6.31D-05 Tolerance=1.00D-03
Shell     5     absolute error=1.36D-02              Tolerance=1.20D-02
Shell     5       signed error=1.36D-02              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe at Tue Mar 27 15:39:37 2012.
Job cpu time:  0 days  1 hours  9 minutes 42.6 seconds.
File lengths (MBytes):  RWF=     86 Int=      0 D2E=      0 Chk=      5 Scr=      1

zhangmt  2012-03-27

1、修改guess=indo
2、换基组。
第一个尝试一下,差不多可以。

chunchi77726  2012-03-27

4楼: Originally posted by zhangmt at 2012-03-27 18:01:41:
1、修改guess=indo
2、换基组。
第一个尝试一下,差不多可以。
我剛剛加了integral(ultrafine)
就可以跑了,但會有什麼區別嘛

chunchi77726  2012-03-29

4楼: Originally posted by zhangmt at 2012-03-27 18:01:41:
1、修改guess=indo
2、换基组。
第一个尝试一下,差不多可以。
用guess=indo  還是無法跑