请问出现L508错误怎么解决啊?
Linear equations converged to 4.075D-11 4.075D-10 after 21 iterations.
Angle between quadratic step and gradient= 64.60 degrees.
ILin= 1 X=0.000D+00 Y=-4.919217779486D+03 DE= 0.00D+00
Density matrix breaks symmetry, PCut= 1.00D-04
Rerun with SCF=IntRep.
Error termination via Lnk1e in C:\G09W\l508.exe at Fri Sep 15 21:36:09 2017.
Job cpu time: 0 days 6 hours 6 minutes 3.0 seconds.
File lengths (MBytes): RWF= 20 Int
上边是错误提示,我都出现好几次错误了,之前用IOP关键词也出现508,9999错误。
这是我的初始文件
%chk=F:\caclculate\B7Au2-\B7Au2-_7.chk
#p b3lyp/gen opttight scf=xqc
Title Card Required
-1 1
B 0.00000000 -1.60176415 -2.18574848
B 0.00000000 0.00000000 -2.24868196
B -0.00000000 1.60176415 -2.18574848
B 0.00000000 -0.80493914 -0.67230226
B -0.00000000 0.80493914 -0.67230226
B 0.00000000 2.45600746 -0.91240229
B 0.00000000 -2.45600746 -0.91240229
Au 0.00000000 4.04711366 0.30979709
Au 0.00000000 -4.04711366 0.30979709
B 0
cc-pvdz
****
Au 0
LANL2DZ
****
该怎么解决这个错误啊,我是重复文献上的工作,老出错,求帮助! 返回小木虫查看更多
你用了赝势,应该是genecp
opt没必要写tight,G09默认tight
我写的gen 和genecp不是一样的吗
,
嗷嗷,我再试试