SaveXYZ - Maple Help

QuantumChemistry

 SaveXYZ
 save molecular geometry from a Maple list to an XYZ file

 Calling Sequence SaveXYZ(molecule) SaveXYZ(file,molecule)

Parameters

 file - string; string of the filename for saving the molecular geometry in XYZ format molecule - list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates

Description

 • 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:     n comment line A${}_{\mathbit{1}}$  X${}_{\mathbit{1}}$  ${\mathbit{Y}}_{\mathbit{1}}$  A${}_{\mathbit{2}}$  X${}_{\mathbit{2}}$   ...    A${}_{\mathbit{n}}$  X${}_{\mathbit{n}}$   where

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$
 > $\mathrm{molecule}≔\left[\left["H",0.,0.,0.\right],\left["F",0.,0.,0.95\right]\right]$
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0.}{,}{0.}{,}{0.}\right]{,}\left[{"F"}{,}{0.}{,}{0.}{,}{0.95000000}\right]\right]$ (1)
 > $\mathrm{SaveXYZ}\left("hf.txt",\mathrm{molecule}\right)$
 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0.}{,}{0.}{,}{0.}\right]{,}\left[{"F"}{,}{0.}{,}{0.}{,}{0.95000000}\right]\right]$ (2)
 >