diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index 682bda210390e485e1868024b7af6205ed4f5c3c..12458b794b479e6cf5f4b25088e12f82c97f2f81 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -180,7 +180,7 @@ You can see, that the program was running with 64 parallel MPI-processes. In ver * SOC * Numerical Gradients and Frequencies -## Running ORCA version 5.0.0 in parallel +## Running ORCA Version 5.0.0 in Parallel On Barbora cluster, version 5.0.0 is available. However, to run it in parallel you need to specify execution nodes via `inputfilename.nodes` file. Additionally, all calculations **must** be run on SCRATCH.