ORCA
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.
homepage: https://orcaforum.kofo.mpg.de
| version | versionsuffix | toolchain |
|---|---|---|
6.0.1 |
-avx2 |
gompi/2023a |
6.1.1 |
-avx2 |
gompi/2024a |
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