README.md

BasisSets.jl

This is a parser developed to parse and wrap Basis Sets from Basis Set Exchange

Installation

julia> Pkg.add("BasisSets")

Usage

The parsebasis method takes an XYZ file and returns a list of GaussianBasisSet objects. The XYZ file is a simple text file that contains the number of atoms in the first line, followed by the atomic symbols and the Cartesian coordinates of each atom. For example, the following is the XYZ file for a water molecule:

3

O 0.000000 -0.007156 0.965491
H 0.000000 0.001486 -0.003471
H 0.000000 0.931026 1.207929

We give the file as an input:

621g = parsebasis("../test/data/water/water.xyz", "6-21g")

And you will get:

Main.BasisSets.GaussianBasisSet[
    Main.BasisSets.GaussianBasisSet([5472.27 817.806 186.446 53.023 17.18 5.91196], [0.00183216881 0.01410469084 0.06862615542 0.229375851 0.466398697 0.3641727634], 0, 0, 0), 
    Main.BasisSets.GaussianBasisSet([7.40294 1.5762], [-0.4044535832 1.221561761], 0, 0, 0), 
    Main.BasisSets.GaussianBasisSet([7.40294 1.5762], [0.244586107 0.8539553735], 1, 0, 0), 
    Main.BasisSets.GaussianBasisSet([7.40294 1.5762], [0.244586107 0.8539553735], 0, 1, 0), 
    Main.BasisSets.GaussianBasisSet([7.40294 1.5762], [0.244586107 0.8539553735], 0, 0, 1), 
    Main.BasisSets.GaussianBasisSet([0.373684;;], [1.0;;], 0, 0, 0), 
    Main.BasisSets.GaussianBasisSet([0.373684;;], [1.0;;], 1, 0, 0), 
    Main.BasisSets.GaussianBasisSet([0.373684;;], [1.0;;], 0, 1, 0), 
    Main.BasisSets.GaussianBasisSet([0.373684;;], [1.0;;], 0, 0, 1), 
    Main.BasisSets.GaussianBasisSet([5.447178 0.82454724], [0.1562849787 0.9046908767], 0, 0, 0), 
    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)
]