24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

w824194485

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 1522.6
散金: 360
红花: 1
沙发: 1
帖子: 369
在线: 189.6小时
虫号: 2701808
注册: 2013-10-06
性别: GG
专业: 化学动力学

[求助] 计算问题请教已有1人参与

计算出错了，提示是
QPErr --- A syntax error was detected in the input line.
# B3LYP-D3/def2-TZVP opt freq
      '
Last state= "GCL"
TCursr=    3656 LCursr=       8
Error termination via Lnk1e in C:\G09W\l1.exe at Sat Jul 02 08:58:28 2016.
文献中是这样描述的All gas-phase calculations were performed using the B3LYP density functional3 with D3 dispersion corrections. The def2-TZVP basis set was used in the calculations.All gas-phase computations were carried out with the Gaussian 09 program下面是我的输入文件，哪里出错了呢？
%nosave
%nproc=1
%mem=1000MB
# B3LYP-D3/def2-TZVP opt freq

Opt y freq (singlete)

0 1
C
C                1          B1
N                2          B2 1          A1
O                2          B3 1          A2 3          D1 0
F                1          B4 2          A3 3          D2 0
F                1          B5 2          A4 3          D3 0
F                1          B6 2          A5 3          D4 0
C                2          B7 1          A6 4          D5 0
C                8          B8 2          A7 1          D6 0
C                9          B9 8          A8 2          D7 0
C                10          B10 9          A9 8          D8 0
O                8          B11 2          A10 1          D9 0
H                9          B12 8          A11 2          D10 0
H                10          B13 9          A12 8          D11 0
H                8          B14 2          A13 1          D12 0
C                11          B15 10          A14 9          D13 0
H                16          B16 11          A15 10          D14 0
H                16          B17 11          A16 10          D15 0
H                16          B18 11          A17 10          D16 0

B1          1.51113614
B2          1.25116714
B3          1.29890613
B4          1.33280689
B5          1.32889282
B6          1.32870599
B7          3.35597193
B8          1.35472115
B9          1.43242208
B10          1.35886410
B11          1.36056654
B12          1.08044683
B13          1.08043847
B14          1.07837621
B15          1.48667595
B16          1.09436799
B17          1.09247331
B18          1.09546513
A1          141.03111413
A2          131.71002142
A3          108.59425453
A4          110.08961518
A5          110.47871478
A6          79.57280733
A7          103.61039438
A8          105.92078311
A9          106.64605367
A10          64.14536723
A11       126.51852025
A12       127.42709987
A13          97.03864377
A14       133.56367045
A15       110.68924334
A16       109.55274282
A17       111.38112475
D1       -170.45083627
D2          105.52665459
D3          -13.94377866
D4       -135.19164665
D5       -113.76266315
D6       -131.13708789
D7          -67.31357865
D8          0.19418103
D9          122.54319484
D10       113.02060640
D11       179.58504971
D12          7.29630296
D13       178.54419862
D14       -119.84585411
D15          -0.22291081
D16       119.73242433

回复此楼