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bluejh

金虫 (小有名气)

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注册: 2009-04-14
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专业: 理论和计算化学

[交流] 【求助】UO2+优化报错

紧急请教大家个问题，我在优化UO2+离子的时候，老出现 Inaccurate quadrature in CalDSu.在网上查了下前人的帖子，加了guess=indo nosymm也不行，请问该如何处理这种情况呢？

%chk=UO2+.chk
%mem=200MW
# opt b3lyp/genecp guess=indo scf=dsymm

Title Card Required

+1 2
U                0.61538460 -2.43076919 0.00000000
O                2.67538460 -2.43076919 0.00000000
O                -1.44461540 -2.43076919 0.00000000

O 0
6-31g*
****
U    0
S 7 1.00
1534.9336000             0.0009200
227.7483800             0.0036820
   30.6968310          -0.1502310
   18.1706260             0.9039950
   10.8135370          -1.4859220
   2.7332980             1.1244040
   1.4314980             0.3510760
S 7 1.00
1534.9336000          -0.0006950
227.7483800          -0.0022930
.................................................

报错信息如下，
Requested convergence on RMS density matrix=1.00D-08 within 128 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 and R2 integrals in memory in canonical form, NReq= 87599762.
Defaulting to unpruned grid for atomic number  92.
Spurious integrated density or basis function:
NE= 47 NElCor= 0 El error=4.74D-03 rel=4.39D-05 Tolerance=1.00D-03
Shell 25    absolute error=1.06D-01             Tolerance=1.20D-02
Shell 25    signed error=1.06D-01             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in....../g03/l502.exe at Thu Aug 26 16:40:36 2010.
Job cpu time:  0 days  0 hours  0 minutes 24.7 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk=    7 Scr=    1
"UO2+.log" [converted] 263L, 14170C

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