ORCA 6.0 was released to the public on July 25th, 2024. 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 the workflow tool WEASEL.
It can be downloaded from here https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=23
Dynamically linked serial & parallel binaries linked against OpenMPI 4.1.1
orca_6_0_0_macosx_arm64_openmpi411.run
Set the file to executable and run it. Administrator rights not required.
There are also fantastic tutorials at https://www.faccts.de/docs/orca/6.0/tutorials/
1. Neese,F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem., 2003 24(14)1740-1747
doi.org/10.1002/jcc.10318
2. Garcia-Rates,M.; Neese,F.
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
J. Comput. Chem., 20201 41 922-939
doi.org/10.1002/jcc.26139
3. Neese,F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem., 2022 1-16
doi.org/10.1002/jcc.269422
