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Welcome to the ORCA Forum. ORCA 6.0.1 has been released! Nov 5th, 2024. ORCA 6.0 has been released! July 25th and 26th, 2024. Excerpt of new features. SCF and Single Reference. LeanSCF: reduced memory, more robust convergence. Electric field optimizations. General ROHF implementation (SCF/Gradient) with all approximations. General CSF ROHF.
ORCA tutorials - Compatible with ORCA 5.0! Here you will find tutorials on how to perform calculations using ORCA. These are aimed for new users and people who want to get introduced into basic molecular modeling.
ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the group of Prof. Frank Neese. It is free for academic use, while commercial licenses are available through FACCTs. ORCA is also the computational engine inside our workflow tool WEASEL.
Jan 18, 2016 · 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.
Jul 25, 2024 · Faster, clearer and more functionalities: We explain what the new ORCA 6.0 program can do - and for whom the software is useful. The sixth version of ORCA has now been released. Our ORCA Team has recently presented the latest version of the quantum chemistry program.
ORCA 6.0 Manual. ¶. - An ab initio, DFT and semiempirical SCF-MO package -. Version 6.0. Design and Scientific Directorship: Frank Neese. Technical Directorship: Frank Wennmohs. Max-Planck-Institut für Kohlenforschung.
ORCA[1][2][3][4] is a general-purpose quantum chemistry package featuring a variety of methods including semi-empirical, density functional theory, many-body perturbation, coupled cluster, and multireference methods. ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows.
ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods).
ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with ...
How do I install ORCA on Linux / MacOS / Windows? On Linux and MacOS the most convenient way to install ORCA is by using the command-line installer. You have to download a .run file, e.g. orca_6_0_0_linux_x86-64_shared_openmpi416.run.
