| 查看: 957 | 回复: 2 | ||
aioroslove金虫 (小有名气)
|
[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！！！！ |
回复此楼» 猜你喜欢
关于碳量子点抗菌的研究
已经有15人回复
-
南大化学调剂
已经有11人回复
-
物理化学论文润色/翻译怎么收费?
已经有162人回复
-
0703调剂
已经有4人回复
-
1
已经有21人回复
-
0703 调剂
已经有6人回复
-
西南某211招27届博士
已经有33人回复
-
大连工业杰青/长江团队-生物质材料-储能电池方向招收2026级博士生
已经有0人回复
-
深圳大学高等研究院赵伟课题组招收化学调剂生
已经有3人回复
-
青岛大学固态电池研究团队招收材料、化学、物理等方向博士研究生
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 看到一个作汽车货车箱体的原料成分，不知道这个PD、TD是什么的缩写啊？
已经有5人回复
- 【求助】vasp5.2用B3LYP计算
已经有21人回复
|
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。 |
2楼2017-02-09 13:55:02
|
本帖内容被屏蔽 |
3楼2017-02-12 22:00:34
