save molecular geometry from a Maple list to an XYZ file
string; string of the filename for saving the molecular geometry in XYZ format
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
The SaveXYZ(file,molecule) command saves the molecule's geometry to an XYZ file.
The SaveXYZ(molecule) command opens a file dialogue for selecting the directory and entering the filename file.
The molecule 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 molecule 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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