Setting up DIRAC¶
- Installation: Supported platforms | Linux, Unix, Mac | Windows
- Math libraries: Detection and linking | MKL environment variables
- MPI: Forwarding environment variables
- 64-bit integer support: Do I need it? | MPI | Math libraries | Troubleshooting
- Testing: Running the test set
- Example installations and run scripts: Hyperion (SGI Altix ICE 8200; Toulouse)
- pam script: How to set the scratch directory
First steps in DIRAC territory¶
- Getting started: First calculation
- Molecule input formats: mol format | xyz format | ecp input | Troubleshooting
- Basis sets: General information | Howto uncontract basis sets
- Troubleshooting: Known problems | Memory problems
Tutorials and walkthrus¶
- Basis sets: Augmenting basis sets
- SCF convergence: Atomic start
- Restarting and multi-step jobs: SCF | X2C | Coupled cluster | DFCOEF and DFPCMO | Troubleshooting
- 2-component Hamiltonians: Menu of 2-component Hamiltonians | Molecular mean field
- Relativistic effective core potentials: Getting started
- Nonrelativistic limit: Reproducing nonrelativistic results
- DFT: TDDFT | BSSE | CAM functional | Troubleshooting
- Long-range WFT/short-range DFT: General
- Property calculations: Calculation of NMR shieldings using simple magnetic balance | An introduction to complex reponse
- Visualization: General overview | Orbital densities
- Open-shell SCF: Basics | Nb atom | Np atom
- ADC: Triatomic molecule | Atom
- ECP: First calculation | Correlation calculations
- Outdated tutorials (need update): DIRRCI | GOSCIP | LUCITA | MOLTRA | MP2 | Open shells | RELCCSD
Reference manual¶
Developers¶
- Releasing: Release preparation | Beta testing | Where to commit after the release is out
- Programming: Programmers’ manual | Input parsing | Git submodules | Nightly tests | Profiling | Debugging | Further development
- Notes: Standalone programs | Shell programming | DFCOEF | Screening | 64bit integers | XML | Static linking | How this documentation works
