ccinput - Computational Chemistry Input Generator

Contents

• Overview
  • Supported features
• Installation
  • From PyPI (recommended)
  • From Github
• Usage
  • Command Line Usage
    • Positional Arguments
    • Named Arguments
  • Python Library Usage
  • Parameter Details
    • Software
    • Type
    • Method
    • Basis set (--basis_set, -bs)
    • Custom basis sets (--custom_basis_sets, -cbs)
    • Density fitting (--density_fitting, -df)
    • Structure files (--file, -f)
    • Solvent (--solvent, -s)
    • Solvation model (--solvation_model, -sm)
    • Solvation radii (--solvation_radii, -sr)
    • Custom solvation radii (-custom_solvation_radii, -csr)
    • Parse Name (--parse_name)
    • Specifications (--specifications)
    • Constraints (--constraints, -co, --freeze, --scan, --from, --to, --nsteps, --step)
  • Presets