# XTP Manual

Disclaimer: This manual is not complete. The best way to start using the software is to look at the provided tutorials. The reference section is generated automatically from the source code of the master version, so please make sure that your software and manual versions match.

- 1. Introduction
- 2. Electronic Structure Theories
  - 2.1. Density-Functional Theory
  - 2.2. Many-Body Green’s Functions and the Bethe-Salpeter Equation
- 3. Charge and Energy Transfer Theory
  - 3.1. Adiabatic vs Diabatic States
  - 3.2. Electron Transfer Rates in the Marcus Picture
  - 3.3. Monomer States as Approximations to Diabatic States
- 4. Charge and Energy Transport Model
  - 4.1. Partitioning of the system
  - 4.2. Site Energies
  - 4.3. Reorganization energies
  - 4.4. Directed Graphs
- 5. XTP ASE Interface
  - 5.1. Installation
    - 5.1.1. Environment variables
  - 5.2. Option parser
  - 5.3. XTP calculator
  - 5.4. Single Point Caclulation
  - 5.5. Geometry Optimization
- 6. Workflow and Calculator Structure
  - 6.1. xtp_map
    - 6.1.1. help
      - 6.1.1.1. NAME
      - 6.1.1.2. SYNOPSIS
      - 6.1.1.3. DESCRIPTION
      - 6.1.1.4. OPTIONS
  - 6.2. xtp_parallel
    - 6.2.1. help
      - 6.2.1.1. NAME
      - 6.2.1.2. SYNOPSIS
      - 6.2.1.3. DESCRIPTION
      - 6.2.1.4. OPTIONS
        - 6.2.1.4.1. eqm
        - 6.2.1.4.2. iexcitoncl
        - 6.2.1.4.3. iqm
        - 6.2.1.4.4. qmmm
  - 6.3. xtp_run
    - 6.3.1. help
      - 6.3.1.1. NAME
      - 6.3.1.2. SYNOPSIS
      - 6.3.1.3. DESCRIPTION
      - 6.3.1.4. OPTIONS
        - 6.3.1.4.1. eanalyze
        - 6.3.1.4.2. einternal
        - 6.3.1.4.3. ianalyze
        - 6.3.1.4.4. kmclifetime
        - 6.3.1.4.5. kmcmultiple
        - 6.3.1.4.6. mapchecker
        - 6.3.1.4.7. neighborlist
        - 6.3.1.4.8. vaverage
  - 6.4. xtp_tools
    - 6.4.1. help
      - 6.4.1.1. NAME
      - 6.4.1.2. SYNOPSIS
      - 6.4.1.3. DESCRIPTION
      - 6.4.1.4. OPTIONS
        - 6.4.1.4.1. apdft
        - 6.4.1.4.2. coupling
        - 6.4.1.4.3. densityanalysis
        - 6.4.1.4.4. dftgwbse
        - 6.4.1.4.5. diabatization
        - 6.4.1.4.6. excitoncoupling
        - 6.4.1.4.7. gencube
        - 6.4.1.4.8. log2mps
        - 6.4.1.4.9. molpol
        - 6.4.1.4.10. partialcharges
        - 6.4.1.4.11. spectrum
        - 6.4.1.4.12. orb2fchk
        - 6.4.1.4.13. orb2mol
        - 6.4.1.4.14. mol2orb
        - 6.4.1.4.15. gpu_benchmark
- 7. Reference
  - 7.1. Programs
    - 7.1.1. xtp_basisset
      - 7.1.1.1. NAME
      - 7.1.1.2. SYNOPSIS
      - 7.1.1.3. DESCRIPTION
      - 7.1.1.4. OPTIONS
    - 7.1.2. xtp_update_mapfile
      - 7.1.2.1. NAME
      - 7.1.2.2. SYNOPSIS
      - 7.1.2.3. DESCRIPTION
      - 7.1.2.4. OPTIONS
    - 7.1.3. xtp_modify_jobfile
      - 7.1.3.1. NAME
      - 7.1.3.2. SYNOPSIS
      - 7.1.3.3. DESCRIPTION
      - 7.1.3.4. OPTIONS
    - 7.1.4. xtp_autogen_mapping
      - 7.1.4.1. NAME
      - 7.1.4.2. SYNOPSIS
      - 7.1.4.3. DESCRIPTION
      - 7.1.4.4. OPTIONS
    - 7.1.5. xtp_qmmm2qm
      - 7.1.5.1. NAME
      - 7.1.5.2. SYNOPSIS
      - 7.1.5.3. DESCRIPTION
      - 7.1.5.4. OPTIONS
- 8. Bibliography

## Citations

Development of this software depends on academic research grants. If you are using the package, please cite the following papers:

- [scherer_understanding_2018] Force-matching with three-body interactions in VOTCA

- [mashayakrelative] Relative entropy and optimization-driven coarse-graining methods in VOTCA

- [ruhle2011hybrid] Hybrid approaches to coarse-graining using the VOTCA package: liquid hexane

- [Ruehle:2009.a] Versatile Object-oriented Toolkit for Coarse-graining Applications

## Development

The core development is currently taking place at the Eindhoven University of Technology, Netherlands, and Los Alamos National Laboratory.

## Copyright

VOTCA is free software. The entire package is available under the Apache License. For details, check the LICENSE file in the source code. The VOTCA source code is available on our homepage, .