我用G03程序、用CPCM模型算单点并计算频率时,G03在运算数分钟后自动退出,请问是怎么回事?我试了好多方法都不行~~
输出以下结果后自动退出,无任何提示:
Polarizable Continuum Model (PCM)
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Model : C-PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 32.
Tesserae with average area of 0.200 Ang**2.
1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder).
Cavity 1st derivative terms included.
2nd derivatives : U-function 2nd derivative terms included.
Solvent : Water, Eps = 78.390000
Eps(inf)= 1.776000
RSolv = 1.385000 Ang.
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谢谢赐教~~