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xibinke

新虫 (初入文坛)

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帖子: 26
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虫号: 621991
注册: 2008-10-10

[交流] 求助：如何模拟无机材料红外光谱

以金属铝为例，

1. File->Create Molgroup,
2.Edit->PBC,
Lattice Dimensions选择Three,
Minimum Lattice System选择Cubic,
Enable space group symmetry, 选择Current Space Group:225(Fm-3m)
Cell lengths:4.0495
Contents选项卡symbol选择Al, Highlight点Add
晶体结构完成，close
3. Calculate Gaussian
Job Type选择opt+Freq, submit, Ok...

结果很快报错，信息如下：
Severe Error Message #2070
The processing of the last link ended abnormally. All processing has been aborted.

Gaussian 03W中信息如下：

                        Before rotation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       13          0       0.000000 0.000000 0.000000
2       13          0       0.000000 2.024750 2.024750
3       13          0       2.024750 0.000000 2.024750
4       13          0       2.024750 2.024750 0.000000
5       -2          0       4.049500 0.000000 0.000000
6       -2          0       0.000000 4.049500 0.000000
7       -2          0       0.000000 0.000000 4.049500
---------------------------------------------------------------------
Lengths of translation vectors:    4.049500 4.049500 4.049500
  Angles of translation vectors:    90.000000 90.000000 90.000000
---------------------------------------------------------------------
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       13          0    -1.012375 -1.012375 -1.012375
2       13          0    -1.012375 1.012375 1.012375
3       13          0       1.012375 -1.012375 1.012375
4       13          0       1.012375 1.012375 -1.012375
5       -2          0       4.049500 0.000000 0.000000
6       -2          0       0.000000 4.049500 0.000000
7       -2          0       0.000000 0.000000 4.049500
---------------------------------------------------------------------
Lengths of translation vectors:    4.049500 4.049500 4.049500
  Angles of translation vectors:    90.000000 90.000000 90.000000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Al 0.000000
   2  Al 2.863429 0.000000
   3  Al 2.863429 2.863429 0.000000
   4  Al 2.863429 2.863429 2.863429 0.000000
   5  TV 5.260455 5.260455 3.357668 3.357668 0.000000
   6  TV 5.260455 3.357668 5.260455 3.357668 5.726858
   7  TV 5.260455 3.357668 3.357668 5.260455 5.726858
                  6       7
   6  TV 0.000000
   7  TV 5.726858 0.000000
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry Al4
Framework group  C1[X(Al4)]
Deg. of freedom    6
Full point group                C1    NOp 1
Standard basis: 3-21G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
52 basis functions, 108 primitive gaussians, 52 cartesian basis functions
26 alpha electrons    26 beta electrons
   nuclear repulsion energy    187.3927050413 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F

谁能告诉我出错在什么地方吗？虽然我是新虫，也必倾囊相赠。

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