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aioroslove

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[求助] 很郁闷不知道TD错在哪已有1人参与

很简单的输入文件：

#P TD(NStates=1000) RM06L/6-311+G(2df,2p) SCF=(Tight, Direct, MaxCycle=256)
0  1
H
H 1 R
   Variables:
  R                   5.2

在这个键长5.2就出错，比这个小的键长都没问题。出错信息如下：
SCF Done:  E(RM06L) = -0.906846534525    A.U. after 8 cycles
         Convg  = 0.4280D-08          -V/T =  2.0204
KE= 8.887264120360D-01 PE=-2.089022655327D+00 EE= 1.916848609593D-01
Leave Link  502 at Mon May 26 13:56:26 2014, MaxMem=26214400000 cpu:    2.9
(Enter /usr/local/g09/l801.exe)
Range of M.O.s used for correlation:    1 18
NBasis= 18 NAE=    1 NBE=    1 NFC=    0 NFV=    0
NROrb=    18 NOA=    1 NOB=    1 NVA= 17 NVB= 17

**** Fatal Problem: The smallest alpha delta epsilon is  0.67486854D-03

Error termination via Lnk1e in /usr/local/g09/l801.exe

找了好多没找到解决办法，求教啊！！！！

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1楼 2014-05-26 14:01:43

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小明明明明明

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http://blog.sina.com.cn/s/blog_63f1237a0100gr29.html
这是我在新浪博客上看到的，以下是博客内容。
一个最常见的Warning：（以下是摘自CCL，引号内为高斯公司对此warning的回复解释）

**** Warning!!: The largest alpha MO coefficient is 0.10268903D+02
**** Warning!!: The smallest alpha delta epsilon is 0.84363472D-01

"Gaussian tests the values of the MO coefficients and orbital
energies after each SCF calculation. When you get a warning about the
smallest delta epsilon, the warning is referring to the difference
between orbital energies. Since some of the equations in post-HF
methods include a term in the numerator which has the MO coefficients
to some positive integer and a difference in orbital energies in the
denominator, the calculations can become numerically unstable if the
numerator is too large (e.g. MO coefficients too large) or the
denominator is too small (orbital energy difference too small). So,
this is a warning that the post-HF results may be affected. However,
the criteria for these warnings are fairly strict, so the vast majority
of the calculations that have these warning messages do not actually
suffer from numerical instabilities. If you have results that don't
seem to make sense, and these warnings are present, it would be a good
idea to repeat the calculation with a different basis set (these
problems tend to be worse for basis sets with many diffuse functions)
to verify the results."

总结一下，就是通常没有什么关系。
如果发现结果不合理（是否合理，那得自己根据体系判断），
可能需要用不含弥散的基组试试看。