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汕头大学海洋科学接受调剂
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ldzh0531

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[求助] G09计算中断link died

计算的G09在502的时候中断了,提示Inaccurate quadrature in CalDSu 试了两次都是这样。请问是什么问题,怎么解决?
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ldzh0531

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2楼: Originally posted by 惜汕 at 2011-11-28 19:48:19:
双电子积分不收敛吧。。。可以改用较小的基组或是增大循环次数或是改变一下初始构型。。。

增大循环不是9999错误的吗 502错误也可以用这个改?
4楼2011-11-29 11:39:28
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惜汕

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小红豆(金币+3): 谢谢 2011-11-29 10:28:41
ldzh0531(金币+1): 2011-11-29 11:37:41
双电子积分不收敛吧。。。可以改用较小的基组或是增大循环次数或是改变一下初始构型。。。
2楼2011-11-28 19:48:19
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gmy1990

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小红豆(金币+6): 谢谢 2011-11-29 10:28:52
ldzh0531(金币+2): 这些都是在哪查的 2011-11-29 11:40:08
Inaccurate quadrature in CalDSu
(i) This is often due to a failure in determining the guess wave function (in link 401). The default guess in G03 is the Harris functional. This can be changed to the default in G98 using "Guess=Indo".
(ii) This often occurs when using "Bq" atoms and the "Gen" basis set keyword since there are no integration grid points on the ghost atoms and so the basis functions on the ghost atoms are poorly integrated. Potential solutions:
1. Add "Guess=INDO" to command line.
2. Define the ghost atoms indicating what atom they replace (i.e., C-Bq, H-Bq, ...). This option also has the advantage that you do not have to use the "gen" keyword because the program knows to assign, for example, the C aug-cc-pvtz basis set to a Bq center labeled with C-Bq.
3. Do the counterpoise calculation using the keyword, which does #2 by default. This should not use more disk space than the calculation performed doing the individual steps by hand.
3楼2011-11-28 22:57:36
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