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Orca quantum chemistry

Its main field of application is larger molecules, transition metal complexes, and ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. This course provides a brief introduction to quantum chemistry simulations with ORCA, a free toacademics quantum chemistry software package.ORCA offers a wide range of methods for modeling chemical compounds and processes, including the relatively new local correlation methods (DPLNO). 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.

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The ORCA Input Library contains a collection of ORCA 2019-01-07 This video covers the basics of the ORCA Quantum Chemistry package. We will calculate the energy of the dihydrogen molecule (H2) and optimize its structure w 2020-12-12 Orca | Computational Chemistry Wiki | Fandom. Orca is a general purpose quantum chemistry program with emphasis in spectroscopy. It's free for academic use. Written by Franck Neese et.al. Methods included in version 2.6.35: Semiempirical AM1, PM3, ZINDO, NDDO, MNDO. Hartree Fock theory (RHF, UHF, ROHF, CASSCF, SCS-MP2) Our core product is the quantum-chemical software package ORCA.

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ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualizing computed results and preparing new jobs for a calculation. Chemcraft is mainly developed as a graphical user interface for the GAMESS (US version and the PCGamess/Firefly) and Gaussian program packages. From the ORCA website: 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.