The input system
QuantumFoca.Molecule
— TypeChemicalEntity
is an abstract type that englobes Molecule
, Atom
, AtomicOrbital
and MolecularOrbital
structures. Molecule
is a subtype of ChemicalEntity
that stores coordinates, atomic symbols and atomic numbers as objects.
QuantumFoca.molecule
— MethodThis method takes an .xyz
file (with cartesian coordinates of atoms in a molecule) and returns a Molecule
. The .xyz
file should be formatted as follows
2
H -1.788131055 0.000000000 -4.028513155
H -1.331928651 0.434077746 -3.639854078
In the first line, the file should contain the numer of atoms that are in the molecule. In the second line, there is a comment, which can be the name of the compound, molecular formula, etc. To further information about .xyz
files, click here. For example, if we take the example file h2.xyz
, it is possible to give it as an input by calling molecule
method.
molecule("h2.xyz")
The example above works if the file is in the current directory that you are working on. In other case, you can just give the path to the file of interest.
molecule(PATH)