DoNOF: Donostia Natural Orbital Functional open-source programΒΆ
DoNOF is an open-source implementation of natural-orbital-functional-based methods for quantum chemistry.
The DoNOF computer program is designed to solve the energy minimization problem of a natural-orbital-functional (NOF) that describes the ground-state of an N-electron system at absolute zero temperature. The program includes the NOFs developed in the Donostia quantum chemistry group, namely PNOFi [i=3-7]. The solution is established by optimizing the energy functional with respect to the occupation numbers and to the natural orbitals, separately.
- Getting Started
- Electron-pairing-based NOF for Multiplets
- NOF-MP2
- Input Options
- Basis Set
- &INPRUN
- &NOFINP
- Number of total iterations
- Type of calculation
- HARTREE-FOCK
- PNOF Selection
- Convergence criteria in NOF calculation
- Options for the orbital optimization program (ID method)
- Options for perturbative calculations
- Restart options for GAMMA, C, diagonal F, and nuclear coordinates
- Output options
- Options related to orthonormality of Natural Orbitals
- Options related to frozen coordinates in geometry optimization
- Options for optimization program
- Additional Notes
- Examples