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: http://cec.mpg.de/forum/
| version | versionsuffix | toolchain |
|---|---|---|
3_0_2-linux_x86-64 |
-OpenMPI-1.8.1 |
system |
4.0.0.2 |
-OpenMPI-2.0.2 |
system |
4.0.1 |
-OpenMPI-2.0.2 |
system |
4.1.0 |
-OpenMPI-3.1.3 |
system |
4.2.0 |
gompi/2019b |
|
4.2.1 |
gompi/2019b |
|
5.0.0 |
-static |
gompi/2021a |
5.0.0 |
gompi/2021a |
|
5.0.1 |
-static |
gompi/2021a |
5.0.1 |
gompi/2021a |
|
5.0.2 |
-static |
gompi/2021a |
5.0.2 |
gompi/2021a |
|
5.0.2 |
-static |
gompi/2021b |
5.0.2 |
gompi/2021b |
|
5.0.3 |
gompi/2021b |
|
5.0.4 |
gompi/2022a |
|
5.0.4 |
gompi/2023a |
|
6.0.0 |
-avx2 |
foss/2023b |
6.0.0 |
foss/2023b |
|
6.0.0 |
-avx2 |
gompi/2023a |
6.0.0 |
gompi/2023a |
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