diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index d0beb416d3c4901c1794ecb6f91168b56d562cd1..34aca333da53533ae3a308538dc03c5b48fad81f 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -4,17 +4,12 @@ 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. -## ORCA Available on the Cluster +## Installed Versions -Many versions of ORCA are available on our clusters. You can list all versions by the `ml av` command: +For the current list of installed versions, use: ```console $ ml av orca --------------------------- /apps/modules/chem -------------------------- - ORCA/4_0_0-linux_x86-64 ORCA/4_0_1-linux_x86-64 ORCA/4.0.1.2 (D) - - Where: - D: Default Module ``` ## Serial Computation With ORCA