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You can overwrite the location of the parameter files with the resepctive command-line flags (`-p`, `-e`, and `-b`). \n\n## Usage\n\nBy default, `gxtb` expects a coordinate file in TURBOMOLE format (`coord`) using atomic units (i.e. Bohr). \n\n### Run examples\n\n```\ngxtb                       # default: coord file = TURBOMOLE format\ngxtb -c \u003ccoord_file_name\u003e  # explicit coordinate file (TURBOMOLE or XYZ)\ngxtb -c \u003cxyz_file_name\u003e    # XYZ file supported\n```\n\nPlace the following optional control files in your working directory:\n- `.CHRG` # Integer charge of the system (default: neutral)\n- `.UHF` # Integer number of open shells (e.g., 2 for triplet, 0 for singlet UKS)\n\nIf `.CHRG` or `.UHF` are not present: \n- Even electrons: neutral singlet (RKS)\n- Odd electrons: neutral doublet (UKS)\n\n## ⚙️ Additional Features\n\n### Numerical Gradient\n\n```\ngxtb -grad\n```\nOr if a file named `.GRAD` is present, a numerical gradient is computed (expensive!).\nMolecular symmetry is exploited to speed up calculations.\n\n### Geometry Optimization with `xtb`\n\nTo optimize geometries using xtb with gxtb as a driver:\n```\nxtb struc.xyz --driver \"gxtb -grad -c xtbdriver.xyz\" --opt\n```\nOr with a `coord` file in TURBOMOLE format:\n```\nxtb coord --driver \"gxtb -grad -c xtbdriver.coord\" --opt\n```\n\n💡 You may use `--opt loose` for faster convergence, as there is currently no analytical nuclear gradient — gradients are evaluated numerically and can be noisy.\n\n### Numerical Hessian\n\n```\ngxtb -hess\n```\nComputes a numerical Hessian (very expensive).\n\n## Current Coverage\n\n- Reasonably parameterized for elements Z = 1–58, 71–89, and 92\n- A revised dispersion model (`revD4`) is in progress and may slightly affect final results\n\n## 📊 Output and Analysis\n\n- All computed properties aim to approximate ωB97M-V/def2-TZVPPD\n- EEQ_BC charges mimic Hirshfeld charges from that reference\n- Use the `-molden` flag to write a `.molden` file with orbitals and basis info:\n```\ngxtb -molden\n```\nUseful for visualization and post-processing.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fg-xtb","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgrimme-lab%2Fg-xtb","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fg-xtb/lists"}