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cz020510210

金虫 (小有名气)


[交流] 【求助】No lower point found -- run aborted

Gaussion 03 windows系统 报错 No lower point found -- run aborted,该怎么解决。
输入文件
%CHK=parimary1ONIOM.CHK
# ONIOM(B3LYP/6-31G(d)M3) OPT TEST scf=qc

primary ONIOM

0 1 0 1 0 1
C        0        -3.232208        5.065357         0.352877         L
C        0        -2.724156        5.828249         -0.905773        L
C        0        -1.294077        5.361545        -1.276042        L
C        0        -0.375625        5.496304        -0.025831        L
C        0        -0.991501        4.741283        1.181321        L
C        0        -0.228019        5.0602                 2.487937        L
C        0        -6.099165        0.589944        0.281019        L
C        0        -6.476159        1.757859        -0.678645        L
C        0        -5.237083        2.645495        -0.954737        L
C        0        -4.620594        3.10284                0.397251        L
C        0        -4.371668        1.897119        1.344238        L
C        0        -4.044528        2.356383        2.784417        L
C        0        -4.31539        -4.24112        -0.973514        L

输出文件
Search did not lower the energy significantly.
No lower point found -- switch to scaled steepest descent.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.000 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.025 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.050 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.075 failed.
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in D:\G03W\l508.exe at Thu Dec 23 16:25:20 2010.
Job cpu time:  0 days  3 hours 53 minutes 33.0 seconds.
File lengths (MBytes):  RWF=     65 Int=      0 D2E=      0 Chk=     41 Scr=      1
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ykwang

金虫 (正式写手)


cz020510210(金币+10):谢谢 2010-12-27 11:05:14
这是因为初始结构不合适导致找不到能量极小点。解决的办法是调整初始结构。
2楼2010-12-23 21:58:30
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坐标信息看你么有H层啊
3楼2010-12-24 09:31:05
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