知道赝势基组Hay-Wadt VDZ (n+1) ECP和原子坐标，怎样写高斯的几何优化输入文件 - 量子化学 - Gaussian

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11楼2014-05-14 14:21:47

枪下游魂

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10楼: Originally posted by 夏虫语冰8 at 2014-05-14 14:20:58
我用你的这个跑过的，一提交就出错啊...

那可能是最后要多空一行，我上午在我的机子上试验过，能跑的。
要是还是不行的话你把最后的出错信息贴上来

12楼2014-05-14 14:46:08

夏虫语冰8

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12楼: Originally posted by 枪下游魂 at 2014-05-14 14:46:08
那可能是最后要多空一行，我上午在我的机子上试验过，能跑的。
要是还是不行的话你把最后的出错信息贴上来...

出错的原因是这个：
No lower point found -- switch to steepest descent.
LinEq1:  Iter=  0 NonCon=    1 RMS=5.19D-07 Max=2.06D-05
LinEq1:  Iter=  1 NonCon=    1 RMS=4.19D-07 Max=2.35D-05
LinEq1:  Iter=  2 NonCon=    1 RMS=1.35D-07 Max=5.15D-06
LinEq1:  Iter=  3 NonCon=    1 RMS=6.44D-08 Max=2.32D-06
LinEq1:  Iter=  4 NonCon=    1 RMS=6.45D-08 Max=3.21D-06
LinEq1:  Iter=  5 NonCon=    1 RMS=2.99D-08 Max=7.74D-07
LinEq1:  Iter=  6 NonCon=    1 RMS=1.17D-08 Max=4.61D-07
LinEq1:  Iter=  7 NonCon=    1 RMS=5.76D-09 Max=2.47D-07
LinEq1:  Iter=  8 NonCon=    1 RMS=3.03D-09 Max=9.41D-08
LinEq1:  Iter=  9 NonCon=    1 RMS=1.69D-09 Max=6.85D-08
LinEq1:  Iter= 10 NonCon=    1 RMS=6.76D-10 Max=2.78D-08
LinEq1:  Iter= 11 NonCon=    1 RMS=2.83D-10 Max=7.18D-09
LinEq1:  Iter= 12 NonCon=    0 RMS=9.03D-11 Max=2.06D-09
Linear equations converged to 2.933D-10 2.933D-09 after 12 iterations.
Search did not lower the energy significantly.
No lower point found -- try reversing direction.
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.
Search did not lower the energy significantly.
Search did not lower the energy significantly.
No lower point found -- run aborted.

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13楼2014-05-14 15:06:21

夏虫语冰8

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提交到高斯上面去，是可以跑，但是得不到正确的结果啊

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14楼2014-05-14 15:07:03