Difference between revisions of "ORCA"
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Revision as of 15:38, 19 August 2022
Description
The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
Environment Modules
Run module spider ORCA to find out what environment modules are available for this application.
System Variables
- HPC_ORCA_DIR - installation directory