Fermi.jl

Fermi quantum chemistry program
Author FermiQC
Popularity
18 Stars
Updated Last
1 Year Ago
Started In
June 2020

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Fermi is a quantum chemistry program written in (nearly) pure Julia. This code is developed at the Center for Computational Quantum Chemistry at the University of Georgia under the supervision of Dr. Justin M. Turney and Prof. Henry F. Schaefer.

This work is supported by the U.S. National Science Foundation under grant number CHE-1661604.

Fermi focuses on post Hartree--Fock methods. Currently, only restricted references are supported. This is intended as a research code with an ever growing collection of methods implemented in the package itself. However, the Fermi API is designed to make high performance pilot implementations of methods achievable.

Currently, we have implementations of:

Method Conv. DF
RHF Y Y
RMP2 Y Y
RCCSD Y Y
RCCSD(T) Y Y

Contribute

PR's, issues, and suggestions are very welcome! You might consider reaching out before starting work so that we can avoid duplication of efforts.

Install

Install Fermi by running,

pkg> add Fermi

If you would like the latest updates, use instead

pkg> add Fermi

Everything should work automatically, the most flagile part is building the integral library libcint. The file deps/build.jl contains simple commands to clone and build this library, you might need to modify it to better suit your system. If you do, rerun the build step using pkg> build Fermi. Please reach out if you encounter any problem.

Running single point energies

A minimal example of a computation is provided here. For more info check the documentation.

First, define a molecule

@molecule {
  O        1.2091536548      1.7664118189     -0.0171613972
  H        2.1984800075      1.7977100627      0.0121161719
  H        0.9197881882      2.4580185570      0.6297938830
}

Choose a basis set

@set basis sto-3g

Finally run a computation

@energy ccsd;