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p.ipnof = 9 (GNOFm)\n\u003e - p.ipnof = 8 (GNOF)\n\u003e - p.ipnof = 7 (PNOF7)\n\u003e - p.ipnof = 7 + p.ista=1 (PNOF7s)\n\u003e - p.ipnof = 5 (PNOF5)\n\u003e - p.ipnof = 4 (PNOF4)\n\n\u003e [!NOTE]\n\u003e **Available optimizers**\n\u003e - For Orbital Optimization:\n\u003e   - p.orb_method = \"ADAM\"\n\u003e   - p.orb_method = \"ADABelief\"\n\u003e   - p.orb_method = \"YOGI\"\n\u003e   - p.orb_method = \"Demon\"\n\u003e - For Occupation Optimization:\n\u003e   - p.occ_method = \"Softmax\"\n\u003e   - p.occ_method = \"Trigonometric\"\n\nYou can give title to the jobs, and the orbitals and occupations will be saved on a jld2 file with that name:\n- p.title = \"molecule_name\"\n\nOrbitals are saved in a FCHK file that you can open in your prefered software (e.g. Avogadro2, IQmol)\n\n## 😎 Tips\n\n- You should have [Julia installed](https://julialang.org/downloads)\n\n- Remember to configure the number of threads for parallelism, for example:\n~~~\nexport JULIA_NUM_THREADS=12\n~~~\n\n- To use GPUs, just add CUDA, cuTENSOR and KernelAbstractions:\n~~~julia\nusing CUDA, cuTENSOR, KernelAbstractions, DoNOF\n\nmol = \"\"\"\n0 1\n O  0.0000   0.000   0.121\n H  0.0000   0.751  -0.485\n H  0.0000  -0.751  -0.485\n\"\"\"\n\nbset,p = DoNOF.molecule(mol,\"cc-pvdz\")\np.ipnof = 8\n\nDoNOF.energy(bset,p)\n~~~\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ffelipelewyee%2Fdonof.jl","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ffelipelewyee%2Fdonof.jl","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ffelipelewyee%2Fdonof.jl/lists"}