# bagel

## Computational Chemistry Package

Description

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements. It can compute energies and gradients for the following methods: * Hartree-Fock (HF)

* Density-Functional Theory (DFT)

* Second-order Moeller-Plesset perturbation theory (MP2)

* Complete active space SCF (CASSCF)

* Complete active space second order perturbation theory (CASPT2)

* Extended multistate CASPT2 (XMS-CASPT2)

Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS)

* Full configuration-interaction (FCI)

* Multi-state internally contracted multireference configuration-interaction

(ic-MRCI)

* N-electron valence-state second order perturbation theory (NEVPT2)

* Active-space decomposition (ASD) for dimers and for multiple sites via

density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and
to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in
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