1. Queue using PBS/torque on molphys server ORCA-3.0.0 | Script to use a tail system in this case torque |
2. taller_orca-3.0.0.tar.gz | Orca excersices scripts to follow the pptx presentation |
3. Presentacion de ORCA-3.0.0.pptx | Brief introduction to ORCA, installation and excersices |
4. Program to execute NPA or NBO analysis | Alter program to perform NBO run (must be on the same path that the orca binaries |