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[交流] 求助用何基组

求助各位大虾：
我是高斯新手，请问我的这个用何基组？ C20H18CLN3O3 .我用的命令为#B3LYP/6-31G pop=reg prop 可是中途停止，出现这样错误：Warning! Cl atom 1 may be hypervalent but has no d functions. 后来我又用了6-31G+、6-31G*、6-31G（d)都不行，请问我应该用什么基组呢？谢谢

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1楼 2008-09-24 14:57:59

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出错信息

用#B3LYP/6-31G pop=reg prop时，下面显示：

Warning!  Cl atom 1 may be hypervalent but has no d functions.

NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 247 RedAO= T  NBF= 247
NBsUse= 192 1.00D-06 NBFU= 192
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn=       1 AccDes= 1.00D-06
HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=       1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Spurious integrated density or basis function:
NE=  182 NElCor= 0 El error=1.06D+00 rel=5.85D-03 Tolerance=1.00D-03
Shell 14    absolute error=2.70D-02             Tolerance=1.20D-02
Shell 62    signed error=9.57D-03             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in d:\program files\g03\l401.exe at Wed Sep 10 21:34:06 2008.
Job cpu time:  0 days  0 hours  0 minutes 26.0 seconds.
File lengths (MBytes):  RWF=    16 Int=    0 D2E=    0 Chk=    1 Scr=    1