!!! Warning: The API is unstable at this time. Semantic Versioning (SemVer) will be followed, so any version
v0.X.Yis compatable withv0.X.Z, and the differences between the two will only bring speed improvements, bugfixes, and documentation improvements. ANY VERSION that increments the minor version number (v0.X.Ytov0.Z.0) should be treated as breaking the entire API.
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 |
| RMP3 | N | Y |
| RCCSD | Y | Y |
| RCCSD(T) | Y | Y |
| BCCD | Y | Y |
| CASCI | Y | N |
| ACI | Y | N |
| ecCCSD | Y | N |
| ecCCSD(T) | Y | N |
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 Fermi by running,
pkg> add Fermi
If you would like the latest updates, use instead
pkg> add Fermi#master
Everything should work automatically on x86 architechtures for Linux and macOS. Windows is not supported. You may run into issues when building Lints, the interface software between the Libint2 integral code and Fermi. These errors can be a bit cryptic, so please reach out if you encounter any.
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;