AFIRサンプル

How to prepare an input file

How to prepare an input file

An example input file for Claisen rearrangement is shown here:

 # SC-AFIR/B3LYP/6-31G
 
 0 1
  C  -1.322433333627  -0.191004529768  -5.056458847453
  O  -0.117589121079  -0.141054922890  -4.360876068708
  C   1.037511100415   0.386370458061  -5.094749726597
  C   2.095538783078   0.741337962377  -4.096793059742
  C   3.363699604363   0.325233466850  -4.170820165619
  C  -2.347230811790  -0.936116727294  -4.637689212067
  H  -1.373298426629   0.442955137118  -5.941814932290
  H  -3.291614061978  -0.918537126486  -5.167838594679
  H  -2.266000652832  -1.561323096908  -3.756190003276
  H   1.398414827714  -0.363343316808  -5.810546144389
  H   0.716167628877   1.276136433020  -5.660180537770
  H   1.767809953778   1.390718437759  -3.287502070113
  H   3.705333893087  -0.336339184132  -4.963481814281
  H   4.109271051637   0.628670401161  -3.442851675006
 Options
 Add Interaction
 GAMMA = 200
 END
 NoBondRearrange
 GauMem = 200
 GauProc = 1
 

The first line specifies a job type (SC-AFIR), and an ab initio method (B3LYP/6-31G) following a number sign (#). You must leave the second line a blank line. The third line specifies charge and spin multiplicity (2S+1). The geometry is specified in lines 4-17; you have to use Cartesian coordinates and the Z-matrix is not supported. You can set options in the following lines.

The general format of input files (XXX.com) is:

 # [Job type]/[Ab initio method]
 (A blank line)
 [Charge] [Spin multiplicity]
 [Chemical symbol of atom 1] [Cartesian coordinates of atom 1]
 [Chemical symbol of atom 2] [Cartesian coordinates of atom 2]
 [Chemical symbol of atom 3] [Cartesian coordinates of atom 3]
 [Chemical symbol of atom 4] [Cartesian coordinates of atom 4]
 ┆
 Options
 [Option 1]
 [Option 2]
 [Option 3]
 [Option 4]
 [Option 5]
 ┆

Note: The first character of the chemical symbol should be capitalized, but the second one should not.
Note: DO NOT put blank lines between the coordinate section and the Options keyword.
Note: DO NOT put blank lines between the Options keyword and the first option.
Note: DO NOT put blank lines between n-th option and (n+1)-th option.

 

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Updated At:Feb. 13, 2018, 6:53 p.m.

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