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lorna639

木虫 (著名写手)

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注册: 2005-12-12
性别: MM
专业: 理论和计算化学

[交流] 【求助】请大家看看我这个输入文件错误的原因

我现在用混合基组对分子进行计算，对H使用b3lyp*6-31+g**,对其他原子使用LanL2DZ，输入文件如下
# B3LYP/gen OPT FREQ=raman pop=(nbo,savenbo)
H  use 6-31+G**, C S Cl O I use LanL2DZ
0 1

C          -2.672997 -0.688138 2.271075
      C          -2.711512 -0.670293 3.668682
      C          -1.429053 -0.628973 1.618822
      H          -3.581876 -0.741997 1.681074
      C          -1.496574 -0.592874 4.383552
      C          -0.204461 -0.549816 2.327386
      O          -1.468983 -0.643687 0.222034
      H          -3.657764 -0.713043 4.197802
      C          -0.263520 -0.533266 3.744527
      C          -0.278169 -0.576539 -0.503153
      C             1.067379 -0.498786 1.581282
      Cl          -1.562716 -0.570541 6.199682
      C             0.930961 -0.525681 0.140912
      S             2.612001 -0.428782 2.326135
      C          -0.523996 -0.662206 -1.960292
      H             0.667815 -0.475139 4.298353
      C             0.131537 0.118853 -2.948323
      C          -1.487297 -1.612650 -2.392341
      H             1.837703 -0.518072 -0.448586
      C          -0.146401 -0.085612 -4.314872
      C          -1.766183 -1.811781 -3.750292
      H          -2.004394 -2.198462 -1.638875
      I             1.477460 1.732084 -2.499662
      C          -1.084916 -1.051369 -4.718125
      H          -2.501782 -2.552970 -4.049955
      H             0.357441 0.517203 -5.063124
      H          -1.285300 -1.193991 -5.776643

H 0
6-31+G**

C S Cl O I  0
LanL2DZ

可是输出文件报错：
......
Rotational constants (GHZ):    0.4086650    0.1106946    0.0941918
General basis read from cards:  (5D, 7F)
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.

'
Last state="Top"
TCursr=  879 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in d:\program files\Gaussian03W\l301.exe at Mon Oct 04 11:33:23 2010.
Job cpu time:  0 days  0 hours  0 minutes  2.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    1 Scr=    1

我也看了很多资料，但就是找不到问题所在，请各位帮忙，到底是什么原因啊？

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