Setting up DIRAC¶
- Installation: Supported platforms | Linux, Unix, Mac | Windows | Expert options | System administrators
- Math libraries: Detection and linking | MKL environment variables
- MPI: Forwarding environment variables
- 64-bit integer support: Do I need it? | Math libraries | Troubleshooting
- Testing: Running the test set
- Example installations and run scripts: Hyperion (SGI Altix ICE 8200; Toulouse) | HPC cluster (Strasbourg)
- pam script: How to set the scratch directory | How to define an alternative MPI launcher | String replacement
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: Basis sets for relativistic calculations | Augmenting basis sets
- SCF convergence: Atomic start
- Restarting and multi-step jobs: SCF | X2C | Coupled cluster | DFCOEF and DFPCMO | Troubleshooting
- 2-component Hamiltonians: X2C and local X2C | Molecular mean-field X2C | Selecting a 2-component Hamiltonian other than X2C
- 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 | Magnetizabilities with London Atomic Orbitals
- Analysis: Projection analysis
- Visualization: General overview | Orbital densities | Magnetizability density
- Open-shell SCF: Basics | Nb atom | Np atom
- ADC: Triatomic molecule | Atom
- ECP: First calculation | Correlation calculations
- DMRG interface: Generate an integral file for an external relativistic DMRG calculation |
- Utility programs: TWOFIT | VIBCAL
- Outdated tutorials (need update): DIRRCI | GOSCIP | LUCITA | MOLTRA | MP2 | Open shells | RELCCSD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: Rules | How to add new tests | runtest_dirac.py | The pamadm script | Input parsing | Git submodules | Nightly tests | Dirac on Windows | Profiling | Debugging | History | Further development | Good Fortran 90 practices | FAQ
- Notes: DFCOEF | Screening | 64bit integers | XML | Static linking | How this documentation works
