read molecular geometry from an XYZ file and return a Maple list
string; string of the filename containing the molecular geometry in XYZ format
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:
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.
molecule â‰” H,0.,0.,0.,F,0.,0.,0.95
molecule ≔ ReadXYZhf.txt;
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