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| #$Compass #Basis #cc-pvdz #$end }}} === Geometry === {{{#!wiki The cartesian coordinates of a molecule are written as following lines with the format of Atom x y z The string "End of geometry" is used to finish the geometry input. The "xyz" formatted file can also be used as molecule geometry input. Users can write molecule geometry into a file named "geom.xyz" and put it in work directory. The compass will read molecule geometry from this file. Example: $Compas Basis cc-pvdz Geometry H 0.000 0.000 0.707 H 0.000 0.000 -0.707 End of Geometry $End |
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| cc-pvdz $end |
cc-pvdz Geometry H2.xyz End of Geometry $End |
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| === Keyword2 === {{{#!wiki xxx }}} |
compass
Contents
Compass is used to do some preprocessing of the user's input. The main task of compass is to read molecule geometry and basis set and store them as internal data structure. The point group symmetry of molecule could be determined automatically and symmetry information will be generated.
General keywords
Basis
The following line is a string to specify the basis set name used in calculation. This string is used to locate the file in which basis set are stored. In general, there is a file with the name of capital "string" in the directory basis_library of BDF main directory. Except for the directory basis_library, the work directory will also be searched to locate the basis set. Thus, users can write the basis set into a file with the name of "NAME" in work directory and specify in input file.
Example: #$Compass #Basis #cc-pvdz #$end
Geometry
The cartesian coordinates of a molecule are written as following lines with the format of
Atom x y z
The string "End of geometry" is used to finish the geometry input. The "xyz" formatted file can also be used as molecule geometry input. Users can write molecule geometry into a file named "geom.xyz" and put it in work directory. The compass will read molecule geometry from this file.
Example: $Compas Basis
- cc-pvdz
Geometry
- H 0.000 0.000 0.707 H 0.000 0.000 -0.707
End of Geometry $End
$Compass Basis
- cc-pvdz
Geometry
- H2.xyz
End of Geometry $End
Expert keywords
Keyword3
xxx
Keyword4
xxx
Depend Files
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