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architecture of VOTCA","Code of Conduct","Developer and Contributor Guide","Installation","VOTCA Internal Contributor Language Guide","Advanced topics","Bibliography","&lt;no title&gt;","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","NAME","CSG Manual","Input files","Introduction","&lt;no title&gt;","Methods","Preparing coarse-grained runs","Reference","Theoretical background","&lt;no title&gt;","Welcome to VOTCA\u2019s documentation!","Website and Documentation","DFT + GWBSE Energy Calculation Using CH4","Kinect Monte Carlo Simulations Using LAMMPS","QMMM workflow using GROMACS and VOTCA-XTP","QMMM workflow using LAMMPS and VOTCA-XTP","XTP Tutorials","Atomic Forces and Geometry Optimizaiton","Single Point Energy using <code class=\"docutils literal notranslate\"><span class=\"pre\">pyxtp</span></code>","Architecture of votca-xtp","XTP Manual","<span class=\"section-number\">6.4.1.4.1. </span>apdft","<span class=\"section-number\">8. </span>Bibliography","<span class=\"section-number\">6.4.1.4.2. </span>coupling","<span class=\"section-number\">6.4.1.4.3. </span>densityanalysis","<span class=\"section-number\">6.4.1.4.4. </span>dftgwbse","<span class=\"section-number\">6.4.1.4.5. </span>diabatization","<span class=\"section-number\">6.3.1.4.1. </span>eanalyze","<span class=\"section-number\">6.3.1.4.2. </span>einternal","<span class=\"section-number\">2. </span>Electronic Structure Theories","<span class=\"section-number\">6.2.1.4.1. </span>eqm","<span class=\"section-number\">6.4.1.4.6. </span>excitoncoupling","<span class=\"section-number\">6.4.1.4.7. </span>gencube","<span class=\"section-number\">6.4.1.4.15. </span>gpu_benchmark","<span class=\"section-number\">6.3.1.4.3. </span>ianalyze","<span class=\"section-number\">6.2.1.4.2. </span>iexcitoncl","<span class=\"section-number\">6.2.1.4.3. </span>iqm","<span class=\"section-number\">6.3.1.4.4. </span>kmclifetime","<span class=\"section-number\">6.3.1.4.5. </span>kmcmultiple","<span class=\"section-number\">6.4.1.4.8. </span>log2mps","<span class=\"section-number\">6.3.1.4.6. </span>mapchecker","<span class=\"section-number\">6.4.1.4.14. </span>mol2orb","<span class=\"section-number\">6.4.1.4.9. </span>molpol","<span class=\"section-number\">6.3.1.4.7. </span>neighborlist","<span class=\"section-number\">6.4.1.4.12. </span>orb2fchk","<span class=\"section-number\">6.4.1.4.13. </span>orb2mol","<span class=\"section-number\">6.4.1.4.10. </span>partialcharges","<span class=\"section-number\">5. </span>XTP ASE Interface","<span class=\"section-number\">6.2.1.4.4. </span>qmmm","<span class=\"section-number\">7. </span>Reference","<span class=\"section-number\">6.4.1.4.11. </span>spectrum","<span class=\"section-number\">3. </span>Charge and Energy Transfer Theory","<span class=\"section-number\">4. </span>Charge and Energy Transport Model","<span class=\"section-number\">6.3.1.4.8. </span>vaverage","<span class=\"section-number\">6. </span>Workflow and Calculator Structure","NAME","<span class=\"section-number\">1. </span>Introduction","NAME","<span class=\"section-number\">6.1. </span>xtp_map","NAME","NAME","<span class=\"section-number\">6.2. </span>xtp_parallel","NAME","NAME","<span class=\"section-number\">6.3. </span>xtp_run","NAME","NAME","<span class=\"section-number\">6.4. 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