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  • XTP Manual
    • Introduction
    • Theory and Background
    • XTP ASE Interface
    • Workflow and Calculator Structure
    • Reference

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  • CSG Tutorial
  • XTP Tutorials

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  • Architecture of votca-xtp
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XTP ManualΒΆ

  • Introduction
  • Theory and Background
    • DFT and GW-BSE
    • Hopping transport
  • XTP ASE Interface
    • Installation
      • Environment variables
    • Option parser
    • XTP calculator
    • Single Point Caclulation
    • Geometry Optimization
  • Workflow and Calculator Structure
    • xtp_map
      • help
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
    • xtp_parallel
      • help
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
          • eqm
          • iexcitoncl
          • iqm
          • qmmm
    • xtp_run
      • help
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
          • eanalyze
          • einternal
          • ianalyze
          • kmclifetime
          • kmcmultiple
          • mapchecker
          • neighborlist
          • vaverage
    • xtp_tools
      • help
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
          • apdft
          • coupling
          • densityanalysis
          • dftgwbse
          • diabatization
          • excitoncoupling
          • gencube
          • log2mps
          • molpol
          • partialcharges
          • spectrum
          • orb2fchk
          • orb2mol
          • mol2orb
          • gpu_benchmark
  • Reference
    • Programs
      • xtp_autogen_mapping
      • xtp_basisset
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
      • xtp_update_mapfile
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
      • xtp_qmmm2qm
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
      • xtp_modify_jobfile
        • NAME
        • SYNOPSIS
        • DESCRIPTION
        • OPTIONS
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