OpenMolcas is a quantum chemistry software package designed for electronic-structure calculations on molecular systems. Its distinguishing strength is multiconfigurational quantum chemistry, making it particularly useful for systems where a single electronic configuration does not provide an adequate description.
The project is derived from the Molcas codebase and exposes a substantial part of that scientific software as free and open source software. OpenMolcas brings together many computational chemistry methods in a modular environment, allowing calculations to be assembled as workflows that move data between specialised program modules.
This is free and open source software.
Key Features
- Provides multiconfigurational self-consistent field calculations including CASSCF and RASSCF approaches.
- Includes CASPT2 and related multireference perturbation methods for adding dynamic electron correlation.
- Supports density functional theory and a range of single-reference and multireference electronic-structure techniques.
- Calculates molecular properties, gradients, vibrational information and spectroscopic quantities.
- Provides tools for geometry optimisation and locating stationary points on potential-energy surfaces.
- Supports relativistic treatments for calculations involving heavier elements.
- Includes RASSI functionality for interactions between electronic states and calculation of transition properties.
- Offers methods for excited states, spin-orbit coupling and photochemical applications.
- Supports parallel execution for computationally demanding calculations.
- Uses the pymolcas driver to organise input, execute modules and manage calculation workflows.
- Provides a verification suite and extensive example calculations for checking installations and learning workflows.
- Can integrate optional external components for specialised electronic-structure methods.
Website: gitlab.com/Molcas/OpenMolcas
Support:
Developer: The OpenMolcas Authors
License: GNU Lesser General Public License v2.1
OpenMolcas is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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