Bqmol

Bqmol is a software tool designed for the simulation of quantum mechanical systems. It is developed by the Quantum Chemistry Group at the University of Basel, Switzerland. The software is particularly known for its ability to perform accurate and efficient calculations of molecular properties using quantum chemistry methods. Bqmol supports a wide range of quantum mechanical methods, including Hartree-Fock, Density Functional Theory (DFT), and Coupled Cluster theories. It is capable of handling various types of molecular systems, from small molecules to large biomolecules, and can be used to study a wide range of properties such as electronic structure, vibrational frequencies, and reaction pathways. The software is written in Fortran and is designed to be user-friendly, with a command-line interface and a variety of input and output options. Bqmol is freely available for academic use and can be downloaded from the official website of the Quantum Chemistry Group at the University of Basel.