diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index a216529a9b76dcef2186acce976c65dc2a11843f..1d7a092b1bcadb0bb254bc0e34a6b4776f1bcdae 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -17,8 +17,6 @@ $ ml av orca You can test a serial computation with this simple input file. Create a file called orca_serial.inp and fill it with the following ORCA commands: ```bash - # Taken from the Orca manual - # https://orcaforum.cec.mpg.de/OrcaManual.pdf ! HF SVP * xyz 0 1 C 0 0 0 @@ -87,8 +85,6 @@ Your serial computation can be easily converted to parallel. Simply specify the Do not use the `! PAL` directive as only PAL2 to PAL8 is recognized. ```bash - # Taken from the Orca manual - # https://orcaforum.cec.mpg.de/OrcaManual.pdf ! HF SVP %pal nprocs 512 # 4 nodes, 128 cores each