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TeddyUSCT

银虫 (初入文坛)

应助: 0 (幼儿园)
金币: 103.1
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帖子: 33
在线: 25.3小时
虫号: 1519724
注册: 2011-12-01
专业: 物理有机化学

[求助] 输入文件有什么错误

输入文件如下：
%mem=1GB
%nproc=8
# oniom(b3lyp/genecp:hf/3-21g) opt

CSD ENTRY OKEMUM

0 1 0 1 0 1
Rh             0 -9.53100000 -2.22800000 -3.89700000 H
Cl             0  -10.21100000 -3.89800000 -5.49500000 H
O             0  -10.11200000 -3.51200000 -2.41400000 H
N             0  -11.49500000 -1.55700000 -4.07900000 H
C             0 -8.19800000 -0.88100000 -2.85100000 H
C             0 -7.54700000 -2.08900000 -3.08900000 H
C             0 -7.43400000 -2.33400000 -4.38000000 H
C             0 -8.02800000 -1.29800000 -5.09600000 H
C             0 -8.50700000 -0.35800000 -4.12000000 H
C             0  -11.31300000 -3.68100000 -1.95000000 H
C             0  -11.46700000 -4.62700000 -0.89200000 L H 10
C             0  -12.72100000 -4.92900000 -0.41700000 L
C             0  -13.81800000 -4.31800000 -0.87700000 L
C             0  -13.72000000 -3.38100000 -1.86200000 L H 15
C             0  -12.46700000 -3.05600000 -2.40000000 H
C             0  -12.47700000 -2.04700000 -3.43600000 H
C             0  -11.69300000 -0.50100000 -5.05900000 L H 4
C             0  -12.99500000 -0.61100000 -5.83900000 L
C             0  -11.56600000 0.89500000 -4.46200000 L
C             0  -11.90000000 1.16700000 -3.14500000 L
C             0  -11.77800000 2.44200000 -2.66800000 L
C             0  -11.32500000 3.46500000 -3.45200000 L
C             0  -11.01100000 3.19400000 -4.75000000 L
C             0  -11.10900000 1.92100000 -5.22800000 L
H             0 -8.39000000 -0.50000000 -2.02500000 L H 5
H             0 -7.23000000 -2.65300000 -2.42100000 L H 6
H             0 -7.02300000 -3.08000000 -4.75300000 L H 7
H             0 -8.10100000 -1.22900000 -6.02100000 L H 8
H             0 -8.93800000 0.44700000 -4.29500000 L H 9
H             0  -10.71800000 -5.03900000 -0.52600000 L
H             0  -12.80800000 -5.57700000 0.24500000 L
H             0  -14.65200000 -4.53400000 -0.52300000 L
H             0  -14.48600000 -2.95700000 -2.17800000 L
H             0  -13.31300000 -1.70900000 -3.66300000 L H 16
H             0  -10.96900000 -0.58900000 -5.71500000 L
H             0  -13.01400000 -1.44600000 -6.31300000 L
H             0  -13.73700000 -0.57100000 -5.23000000 L
H             0  -13.05700000 0.11400000 -6.46500000 L
H             0  -12.20600000 0.48700000 -2.58900000 L
H             0  -12.00800000 2.61900000 -1.78400000 L
H             0  -11.23500000 4.32500000 -3.10900000 L
H             0  -10.72700000 3.87900000 -5.31200000 L
H             0  -10.85700000 1.74900000 -6.10600000 L

C H O N Cl 0
6-31g
****
Rh 0
LANL2TZ(f)
****

Rh 0
LANL2TZ(f)

高斯计算总是出错，下面是输出文件最后部分：
***** Axes restored to original set *****
Cartesian Forces:  Max    .160294325 RMS    .078407258
SvSCFP is copying densities from files 528 and 530 to 603.
ONIOM: saving gridpoint  3
ONIOM: restoring gridpoint 17
ONIOM: generating point  2 -- high level on model system.
General basis read from cards:  (5D, 7F)
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
LANL2TZ(f)
'
Last state="Top"
TCursr=  746 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in /gpfs1/chem/tangshiy/G03/g03/l301.exe at Sun May 26 14:06:09 2013.
Job cpu time:  0 days  0 hours  6 minutes 38.6 seconds.
File lengths (MBytes):  RWF=    78 Int=    0 D2E=    0 Chk=    10 Scr=    1
我刚接触高斯，看不懂是什么错误，还望有高人指点，很急，谢谢。

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