gharib85/quantumfoca.jl

A repository for calculating Molecular Integrals, based on O-ohata method (1966).

QuantumFoca.jl

Overview

Installation

To install the package, you will call the Julia Package Manager on your REPL:

]add QuantumFoca

Done! Now it is ready to use

Package Features

• Calculates overlap integrals
• Calculate kinetic integrals
• Calculate electron-nuclear attraction integrals
• Calculate electron-electron repulsion integrals

Quick Example

Consider that you want to calculate the electronic energy of a methane molecule. First, you will need the cartesian coordinates of the molecule of interest. This information is stored in our methane.xyz file, formatted as follows:

5

C  0.00001021434087  0.00001532972083 -0.00001493500137
H -0.19951695340554  0.87894179053067 -0.62713882127936
H  0.76712229809243  0.24863902907755  0.74526241504934
H  0.35580334399536 -0.82601803138729 -0.62993342769733
H -0.92343260142312 -0.30159515034176  0.51179839372872

methane = molecule("methane.xyz")

For any molecular calculations, you will need a basis set.

sto3g = buildbasis(methane)

With this information, we can build the molecular integrals.

S = overlap(sto3g, methane)
T = kinetic(sto3g, methane)
V = attraction(sto3g, methane)
G = repulsion(sto3g, methane)

Citation

@misc{quantumfoca2022,
  howpublished = {\url{https://github.com/Leticia-maria/QuantumFoca.jl}}
  year = {2022},
  author = {Madureira, Leticia M. P. and Caramori, G. F.},
  title = {
    \textbf{QuantumFoca.jl}: a Julia library for calculating Molecular Integrals, v0.1.0
  },
  doi = {10.5281/zenodo.419452183},
  url = {https://zenodo.org/record/419452183},
  publisher = {Zenodo},
  copyright = {Open Access}
}