【求助】溶剂效应频率计算出现如下错误怎么办
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【求助】溶剂效应频率计算出现如下错误怎么办
【求助】溶剂效应频率计算出现如下错误怎么办
【求助】溶剂效应频率计算出现如下错误怎么办
溶剂效应频率计算出现如下错误：
Using symmetry in molecular cavity generation.
输入文件是：
# b3lyp/6-31g(d) freq scrf=(solvent=chloroform,read,pcm) testname0 1坐标ALPHA=1.21TSNUM=70输出文件是：
Polarizable Continuum Model (PCM)
Model :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= 40.
Polyhedra with approx.70 initial tesserae.
1st derivatives :Analytical V*U(x)*V algorithm (CHGder,D1EAlg=0).
Cavity 1st derivative terms included.
2nd derivatives :U-function 2nd derivative terms included.
Solvent :Chloroform,Eps= 4.900000.
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