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laohengzi

木虫 (正式写手)

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[求助] 欲进行势能面扫描，但只进行了一次计算，求高手指教！

欲进行二面角势能面扫描，输入文件如下
%chk=D:\anion\22\fsi-scan.chk
# b3lyp/6-31g(d) Scan

LiFSI

-1 1
N
S                1             B1
S                1             B2 2             A1
O                2             B3 1             A2 3             D1
O                3             B4 1             A3 2             D2
O                2             B5 1             A4 3             D3
O                3             B6 1             A5 2             D4
F                3             B7 1             A6 2             D5
F                2             B8 1             A7 3             D6

B1          1.61028751
B2          1.60924050
B3          1.45823976
B4          1.45955908
B5          1.45925626
B6          1.45839243
B7          1.66604238
B8          1.66603985
A1          123.57284359
A2          107.68033351
A3          117.89251141
A4          117.18416602
A5          108.15454154
A6          101.54938199
A7          103.05984767
D1          179.51051695
D2          -68.27507510
D3          -42.67842645
D4          71.75662252
D5          180.00000000
D6          70.00000000

1 2 1.0 3 1.0
2 4 2.0 6 2.0 9 1.0
3 5 2.0 7 2.0 8 1.0
4
5
6
7
8
9

D5 180.0 S 72 5.000000
D 9 2 1 3 F

输出文件如下：
%chk=D:\anion\22\fsi-scan.chk
Default route:  MaxDisk=2000MB
---------------------
# scan b3lyp/6-31g(d)
---------------------
1/38=1,60=1/1,8;
2/17=6,18=5,29=3,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
1/60=1/8(1);
99/9=1/99;
2/29=3/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
1/60=1/8(-4);
99/9=1/99;
-----
LiFSI
-----
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
N
S                   1 B1
S                   1 B2    2 A1
O                   2 B3    1 A2    3 D1    0
O                   3 B4    1 A3    2 D2    0
O                   2 B5    1 A4    3 D3    0
O                   3 B6    1 A5    2 D4    0
F                   3 B7    1 A6    2 D5    0
F                   2 B8    1 A7    3 D6    0
   Variables:
  B1                   1.61029
  B2                   1.60924
  B3                   1.45824
  B4                   1.45956
  B5                   1.45926
  B6                   1.45839
  B7                   1.66604
  B8                   1.66604
  A1                123.57284
  A2                107.68033
  A3                117.89251
  A4                117.18417
  A5                108.15454
  A6                101.54938
  A7                103.05985
  D1                179.51052
  D2                -68.27508
  D3                -42.67843
  D4                71.75662
  D5                180.
  D6                70.

Scan the potential surface.
Variable Value    No. Steps Step-Size
-------- ----------- --------- ---------
A total of    1 points will be computed.

为什么没有按照设置的72步进行呢？请高手指教！

[ Last edited by laohengzi on 2012-4-14 at 20:36 ]

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