ReadXYZ - Maple Help
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QuantumChemistry

  

ReadXYZ

  

 read molecular geometry from an XYZ file and return a Maple list

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

ReadXYZ()
ReadXYZ(file)

Parameters

file

-

string; string of the filename containing the molecular geometry in XYZ format

Description

• 

The ReadXYZ command reads the molecule's geometry from an XYZ file.

• 

The ReadXYZ() command without a parameter opens a file dialogue for selecting the XYZ file.

• 

The ReadXYZ(file) command with the string parameter file opens the XYZ file named file.

• 

The string file requires the file's full path if the file is not located in Maple's current working directory, i.e. on Linux or MacOS the file might be "/home/john/ozone.xyz" or on Windows 64 bit it might be "C:/Users/John/Documents/ozone.xyz".

• 

The Maple command currentdir can be used to change the current working directory of the Maple session.  Changing the current directory to "/home/john/" on Linux or MacOS, for example, would allow us to set file to "ozone.xyz" without the file's full path.

• 

The output is a Maple list of lists.  Each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates.

• 

The format of the output is the standard format for molecular geometries in the QuantumChemistry package.

• 

Note: The XYZ format for a molecule with n number of atoms is as follows:
   
n
comment line
A1  X1  Y1  Z1
A2  X2  Y2  Z2
...   
An  Xn  Yn  Zn

where A__i, X__i, Y__i, Z__i   are the chemical symbol of the atom i and its corresponding Cartesian coordinates, respectively. Note the units are generally in Angstrom or Bohr.

Examples

withQuantumChemistry:

moleculeH,0.,0.,0.,F,0.,0.,0.95

moleculeH,0.,0.,0.,F,0.,0.,0.95000000

(1)

SaveXYZhf.txt,molecule

molecule  ReadXYZhf.txt;

moleculeH,0.,0.,0.,F,0.,0.,0.95000000

(2)

See Also

PlotMolecule
MolecularData
SaveXYZ

 

 

 


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