我是一个gaussian初学者，在计算ClCCH-HNa的AIM charge时出现的错误，Error termination via Lnk1e in d:\G03W\l609.exe是什么错误，怎么改正。计算的输入文件如下：
# MP2(full)/6-311++G(3df,2p) aim test
ClCCH-HNa
0 1
Cl,0,0.,0.,2.8668242268
Na,0,0.,0.,-4.8634075933
H,0,0.,0.,-2.9731018851
C,0,0.,0.,1.2352382909
C,0,0.,0.,0.0231517202
H,0,0.,0.,-1.0519297596
另外请各位大侠们告我一下，什么是“RMS ERROR HAS INCREASED”。
gaussian是我跟研究生学习的，没有老师教导，学的不精，望多指教。
小弟的金币不多，望见谅
[ Last edited by zhang302 on 2010-12-17 at 12:44 ] |
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