diff --git a/dev/.documenter-siteinfo.json b/dev/.documenter-siteinfo.json index 33b1c79..d86aae4 100644 --- a/dev/.documenter-siteinfo.json +++ b/dev/.documenter-siteinfo.json @@ -1 +1 @@ -{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-05-20T20:58:31","documenter_version":"1.3.0"}} \ No newline at end of file +{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-06-06T18:45:41","documenter_version":"1.3.0"}} \ No newline at end of file diff --git a/dev/index.html b/dev/index.html index f035a2b..1c6c3c7 100644 --- a/dev/index.html +++ b/dev/index.html @@ -1,2 +1,2 @@ -Introduction to BasisSets · BasisSets
GitHub
+Introduction to BasisSets · BasisSets
GitHub
diff --git a/dev/input/index.html b/dev/input/index.html index f61e99c..7b6075b 100644 --- a/dev/input/index.html +++ b/dev/input/index.html @@ -21,7 +21,7 @@ Main.BasisSets.GaussianBasisSet([0.18319158;;], [1.0;;], 0, 0, 0), Main.BasisSets.GaussianBasisSet([5.447178 0.82454724], [0.1562849787 0.9046908767], 0, 0, 0), Main.BasisSets.GaussianBasisSet([0.18319158;;], [1.0;;], 0, 0, 0) -]source
BasisSets.molecule — Function

This 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 
+]
source
BasisSets.molecule — Function

This 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)
source
BasisSets.getatoms — Function

This function takes a Molecule type and convert into a list of Atom type.

source
BasisSets.Molecule — Type

ChemicalEntity 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.

source
+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)
source
BasisSets.getatoms — Function

This function takes a Molecule type and convert into a list of Atom type.

source
BasisSets.Molecule — Type

ChemicalEntity 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.

source