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dieryuzhou

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[交流] 【求助】高斯编程错误赝势热化学已有4人参与

我想算ZnO-H在548.15k,50.0atm下的热化学数据。我编的程序如下，高斯提示第11行或第12行有错误，但是我觉得没有啊。所以发帖问问大家。如果问题太简单，轻拍。
#T opt freq=readlsotopes ub3lyp/gen temperature=548.15 pressure=50.0

Title Card Required

0 2
Zn                0.00000000 0.00000000 0.00000000
O                0.00000000 -0.85809037 1.48177333
H                0.00000000 -0.74087532 -1.27936325

Zn 0
lanl2dz
****
O 0
6-31G
****
H 0
6-31G
****

Zn 0
lanl2dz

548.15 50.0
30 for atom 1
8  for atom 2
1  for atom 3

输出文件如下
--------------------------------------------------------------------
#T opt freq=readlsotopes ub3lyp/gen temperature=548.15 pressure=50.0
--------------------------------------------------------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#T OPT FREQ=READLSOTOPES UB3LYP/GEN TEMP
         '
Last state="FRQ1"
TCursr=35295 LCursr= 12
Error termination via Lnk1e in C:\G03W\l1.exe at Wed May 05 16:12:35 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    1 Scr=    1

[ Last edited by dieryuzhou on 2010-5-5 at 16:16 ]

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