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xjrf1314

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注册: 2009-08-12
专业: 理论和计算化学

[求助] 赝势计算频率的时候出现L301错误

输入文件：
%chk=/home/cxw/4-MPy 121025 1Au/a-opt-fre.chk
#p freq=(raman,savenormalmodes) ub3lyp/gen geom=connectivity pseudo=read

Title Card Required

0 1
N                -4.14961700 -0.51963200 -0.53636400
C                -3.50919800 -1.15773900 0.46876700
C                -2.27208600 -0.74622900 0.96720500
C                -1.66498900 0.37921300 0.40200300
C                -2.31525600 1.04941900 -0.63831000
C                -3.55171700 0.56780300 -1.07211300
S                -0.07799800 1.03875700 1.09222300
Au                1.54351000 -0.16719300 -0.17933200
H                -4.01331800 -2.02237700 0.87725900
H                -1.79178900 -1.28376600 1.77075900
H                -1.86832100 1.91951600 -1.09492400
H                -4.08912800 1.05741300 -1.87217200

1 2 1.5 6 1.5
2 3 1.5 9 1.0
3 4 1.5 10 1.0
4 5 1.5 7 1.0
5 6 1.5 11 1.0
6 12 1.0
7 8 1.0
8
9
10
11
12

C H N S 0
6-311G+(d,p)
****
Au 0
LANL2DZ
****

Au 0
LANL2DZ

输出文件（与L301有关的一部分）：
(Enter /home/cxw/Gaussian/g09/l301.exe)
General basis read from cards:  (5D, 7F)
Centers: 2  3  4  5  6  9 10 11 12  1  7
6-311G+(d,p)
****
Centers: 8
LANL2DZ
****
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Ernie:  1 primitive shells out of 125 were deleted.
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
EOF while reading ECP pointer card.
Error termination via Lnk1e in /home/cxw/Gaussian/g09/l301.exe at Sat Oct 26 20:43:40 2002.
Job cpu time:  0 days  0 hours  0 minutes  0.2 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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