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Comparison Sources

Official pages behind each column of the capability matrix. 30 programs, 856 links.

PySCF

PySCF 2.14.0. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/pyscf/pyscf
  2. api.github.com/repos/pyscf/pyscf/releases/latest
  3. pyscf.org/user/index.html
  4. pyscf.org/user/dft.html
  5. pyscf.org/user/extensions.html
  6. pyscf.org/user/geomopt.html
  7. pyscf.org/user/solvent.html
  8. pyscf.org/user/qmmm.html
  9. pyscf.org/user/md.html
  10. pyscf.org/user/mcscf.html
  11. pyscf.org/user/gpu.html
  12. github.com/pyscf/pyscf/blob/master/pyscf/hessian/thermo.py
  13. github.com/pyscf/properties
  14. github.com/pyscf/semiempirical
  15. github.com/pyscf/mpi4pyscf
  16. pyscf.org/user/gto.html
  17. pyscf.org/user/pbc/df.html
  18. pyscf.org/user/pyscf-forge.html
  19. github.com/pyscf/pyscf-forge/blob/master/examples/pwscf/README.md
  20. github.com/pyscf/pyscf/tree/master/pyscf/hessian
  21. pyscf.org/user/df.html
  22. pyscf.org/user/sgx.html
  23. github.com/pyscf/properties/tree/master/pyscf/prop/infrared
  24. pyscf.org/user/using.html
  25. github.com/pyscf/pyscf/blob/master/FEATURES
  26. pyscf.org/user/scf.html
  27. pyscf.org/pyscf_api_docs/pyscf.scf.html
  28. github.com/pyscf/pyscf/blob/master/examples/scf/17-stability.py
  29. github.com/pyscf/properties/blob/master/pyscf/prop/polarizability/rhf.py
  30. pyscf.org/user/install.html
  31. pyscf.org/
  32. pyscf.org/user/cc.html
  33. raw.githubusercontent.com/pyscf/pyscf-forge/master/pyscf/dh/dh.py
  34. raw.githubusercontent.com/pyscf/pyscf/master/FEATURES
  35. pyscf.org/user.html
  36. pyscf.org/user/tddft.html
  37. pyscf.org/user/pbc.html
  38. pyscf.org/user/gw.html
  39. pyscf.org/user/lo.html
  40. raw.githubusercontent.com/pyscf/pyscf/master/pyscf/lib/misc.py
  41. pyscf.org/quickstart.html
  42. pyscf.org/searchindex.js

Psi4

Psi4 1.11. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/psi4/psi4/releases/tag/v1.11
  2. psicode.org/psi4manual/master/introduction.html
  3. psicode.org/psi4manual/master/index.html
  4. psicode.org/psi4manual/master/dft.html
  5. psicode.org/psi4manual/master/dftd3.html
  6. psicode.org/psi4manual/master/scf.html
  7. psicode.org/psi4manual/master/optking.html
  8. psicode.org/psi4manual/master/thermo.html
  9. psicode.org/psi4manual/master/external.html
  10. psicode.org/psi4manual/master/build_planning.html
  11. psicode.org/psi4manual/master/cfour.html
  12. psicode.org/psi4manual/1.9.x/external_apis.html
  13. psicode.org/psi4manual/master/basissets.html
  14. psicode.org/psi4manual/master/freq.html
  15. psicode.org/psi4manual/master/dfmp2.html
  16. github.com/psi4/psi4/blob/master/psi4/driver/qcdb/vib.py
  17. psicode.org/psi4manual/master/cc.html
  18. github.com/psi4/psi4/blob/master/psi4/src/psi4/cc/ccresponse/scatter.cc
  19. psicode.org/psi4manual/master/diatomic.html
  20. psicode.org/psi4manual/master/psiapi.html
  21. psicode.org/psi4manual/master/psithonmol.html
  22. psicode.org/psi4manual/master/oeprop.html
  23. psicode.org/psi4manual/master/prop.html
  24. github.com/psi4/psi4/blob/master/doc/sphinxman/source/diatomic.rst
  25. github.com/psi4/psi4/blob/master/psi4/src/read_options.cc
  26. psicode.org/installs/v111/
  27. github.com/psi4/psi4
  28. psicode.org/psi4manual/master/dft_byfunctional.html
  29. psicode.org/psi4manual/master/energy.html
  30. psicode.org/psi4manual/master/nbody.html
  31. psicode.org/psi4manual/master/cubeprop.html
  32. psicode.org/psi4manual/master/tdscf.html
  33. psicode.org/psi4manual/master/molden.html
  34. psicode.org/psi4manual/master/fisapt.html
  35. psicode.org/psi4manual/master/autodir_options_c/cfour__cfour_nacoupling.html
  36. psicode.org/psi4manual/master/autodir_options_c/cfour__cfour_props.html
  37. psicode.org/psi4manual/master/searchindex.js

NWChem

NWChem 7.3.1. Checked 2026-10-26, re-checked 2026-10-29

  1. nwchemgit.github.io/
  2. nwchemgit.github.io/Capabilities.html
  3. nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html
  4. nwchemgit.github.io/XTB.html
  5. github.com/nwchemgit/nwchem/blob/master/src/xtb/GNUmakefile
  6. nwchemgit.github.io/Relativistic-All-electron-Approximations.html
  7. nwchemgit.github.io/ECP.html
  8. nwchemgit.github.io/COSMO-Solvation-Model.html
  9. nwchemgit.github.io/Geometry-Optimization.html
  10. nwchemgit.github.io/Nudged-Elastic-Band-and-Zero-Temperature-String-Methods.html
  11. nwchemgit.github.io/Hessians-and-Vibrational-Frequencies.html
  12. github.com/nwchemgit/nwchem/blob/master/src/vib/vib_thermo.F
  13. nwchemgit.github.io/Properties.html
  14. nwchemgit.github.io/TCE.html
  15. nwchemgit.github.io/Multiconfiguration_SCF.html
  16. nwchemgit.github.io/Compiling-NWChem.html
  17. nwchemgit.github.io/Basis.html
  18. nwchemgit.github.io/Plane-Wave-Density-Functional-Theory.html
  19. nwchemgit.github.io/MP2.html
  20. nwchemgit.github.io/MD.html
  21. nwchemgit.github.io/Interfaces-with-External-Software.html
  22. nwchemgit.github.io/VSCF.html
  23. nwchemgit.github.io/DNTMC.html
  24. nwchemgit.github.io/Interface.html
  25. nwchemgit.github.io/Python.html
  26. nwchemgit.github.io/search/search_index.json
  27. nwchemgit.github.io/SYMMETRY----Symmetry-Group-Input.html
  28. nwchemgit.github.io/Hartree-Fock-Theory-for-Molecules.html
  29. nwchemgit.github.io/ESP.html
  30. nwchemgit.github.io/Download.html
  31. github.com/nwchemgit/nwchem/blob/master/LICENSE.TXT
  32. nwchemgit.github.io/CCSD.html
  33. nwchemgit.github.io/GW.html
  34. nwchemgit.github.io/Excited-State-Calculations.html
  35. nwchemgit.github.io/DPLOT.html
  36. nwchemgit.github.io/Start_Restart.html
  37. nwchemgit.github.io/Solvation-Models.html

OpenMolcas

OpenMolcas 26.10. Checked 2026-10-26, re-checked 2026-10-29

  1. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs.html
  2. gitlab.com/Molcas/OpenMolcas/-/releases
  3. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/scf.html
  4. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/seward.html
  5. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/gateway.html
  6. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/rassi.html
  7. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/slapaf.html
  8. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/mclr.html
  9. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/ccsdt.html
  10. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/caspt2.html
  11. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/espf.html
  12. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/dynamix.html
  13. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/tools.html
  14. molcas.gitlab.io/OpenMolcas/sphinx/installation.guide/parainst.html
  15. gitlab.com/Molcas/OpenMolcas/-/blob/master/README.md
  16. gitlab.com/Molcas/OpenMolcas/-/blob/master/CMakeLists.txt
  17. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/alaska.html
  18. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/mckinley.html
  19. gitlab.com/Molcas/OpenMolcas/-/blob/master/src/mclr/freqanal.F90
  20. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/qmstat.html
  21. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/vibrot.html
  22. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/level.html
  23. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/emil.html
  24. gitlab.com/Molcas/OpenMolcas/-/tree/master/src
  25. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/wfa.html
  26. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/loprop.html
  27. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/mula.html
  28. molcas.gitlab.io/OpenMolcas/sphinx/installation.guide/install.html
  29. molcas.gitlab.io/OpenMolcas/sphinx/searchindex.js
  30. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/rasscf.html
  31. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/surfacehop.html
  32. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/grid_it.html
  33. molcas.gitlab.io/OpenMolcas/sphinx/
  34. molcas.gitlab.io/OpenMolcas/sphinx/users.guide/environment.html
  35. molcas.gitlab.io/OpenMolcas/Manual.pdf

CP2K

CP2K 2026.2. Checked 2026-10-26, re-checked 2026-10-29

  1. cp2k.org/features
  2. github.com/cp2k/cp2k
  3. raw.githubusercontent.com/cp2k/cp2k/master/src/cp2k_info.F
  4. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html
  5. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB.html
  6. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html
  7. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT.html
  8. manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html
  9. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/NMR.html
  10. manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT/TRANSITION_STATE/DIMER.html
  11. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html
  12. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/ACTIVE_SPACE.html
  13. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html
  14. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM.html
  15. cp2k.org/gpu
  16. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html
  17. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION/RI_MP2.html
  18. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI.html
  19. manual.cp2k.org/trunk/CP2K_INPUT/SWARM/GLOBAL_OPT.html
  20. manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY.html
  21. manual.cp2k.org/trunk/methods/machine_learning/index.html
  22. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/NNP.html
  23. manual.cp2k.org/trunk/technologies/python.html
  24. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/PRINT/SYMMETRY.html
  25. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html
  26. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html
  27. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/RESP.html
  28. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES.html
  29. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/POLAR.html
  30. github.com/cp2k/cp2k/blob/master/docs/changelog.md
  31. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html
  32. manual.cp2k.org/trunk/getting-started/distributions.html
  33. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/INTERACTION_POTENTIAL.html
  34. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html
  35. manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html
  36. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html
  37. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html
  38. manual.cp2k.org/trunk/getting-started/first-calculation.html
  39. manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/ACID_HYDRONIUM_DISTANCE.html
  40. manual.cp2k.org/trunk/searchindex.js

Quantum ESPRESSO

Quantum ESPRESSO 7.6. Checked 2026-10-26, re-checked 2026-10-29

  1. quantum-espresso.org/what-can-qe-do/
  2. gitlab.com/QEF/q-e/-/blob/develop/README.md
  3. gitlab.com/api/v4/projects/QEF%2Fq-e/releases
  4. gitlab.com/QEF/q-e/-/raw/qe-7.6/Doc/user_guide.tex
  5. gitlab.com/QEF/q-e/-/raw/qe-7.6/XClib/qe_dft_list.f90
  6. gitlab.com/QEF/q-e/-/raw/qe-7.6/PW/Doc/INPUT_PW.def
  7. gitlab.com/QEF/q-e/-/raw/qe-7.6/Modules/qmmm.f90
  8. gitlab.com/QEF/q-e/-/raw/qe-7.6/Doc/release-notes
  9. gitlab.com/QEF/q-e/-/raw/qe-7.6/PHonon/PH/matdyn.f90
  10. gitlab.com/QEF/q-e/-/raw/qe-7.6/PHonon/Doc/INPUT_PH.def
  11. quantum-espresso.org/ecosystem/
  12. quantum-espresso.org/Doc/INPUT_PW.html
  13. quantum-espresso.org/Doc/INPUT_PH.html
  14. quantum-espresso.org/Doc/INPUT_PROJWFC.html
  15. anharmonic.github.io/
  16. quantum-espresso.org/Doc/user_guide/node16.html
  17. github.com/QEF/q-e
  18. gitlab.com/QEF/q-e/-/raw/qe-7.6/PHonon/Doc/user_guide.tex
  19. gitlab.com/QEF/q-e/-/raw/qe-7.6/Modules/funct.f90
  20. gitlab.com/QEF/q-e/-/raw/qe-7.6/README.md
  21. gitlab.com/QEF/q-e/-/raw/qe-7.6/PP/Doc/INPUT_PP.def
  22. gitlab.com/QEF/q-e/-/raw/qe-7.6/PP/Doc/user_guide.tex
  23. gitlab.com/QEF/q-e/-/raw/qe-7.6/PW/tools/README
  24. quantum-espresso.org/project/manifesto/
  25. quantum-espresso.org/
  26. gitlab.com/QEF/q-e/-/blob/develop/CPV/Doc/INPUT_CPPP.def
  27. github.com/dceresoli/qe-gipaw/
  28. quantum-espresso.org/documentation/package-specific-documentation/
  29. quantum-espresso.org/Doc/user_guide_PDF/pw_user_guide.pdf
  30. gitlab.com/QEF/q-e/-/blob/develop/Doc/release-notes

ABINIT

ABINIT 10.8.3. Checked 2026-10-26, re-checked 2026-10-29

  1. docs.abinit.org/topics/
  2. docs.abinit.org/topics/Hybrids/
  3. docs.abinit.org/topics/vdw/
  4. docs.abinit.org/topics/TDDFT/
  5. docs.abinit.org/topics/TransPath/
  6. docs.abinit.org/topics/Temperature/
  7. docs.abinit.org/topics/Phonons/
  8. docs.abinit.org/topics/NMR/
  9. docs.abinit.org/topics/GPU/
  10. docs.abinit.org/topics/MolecularDynamics/
  11. docs.abinit.org/guide/multibinit/
  12. docs.abinit.org/about/license/
  13. raw.githubusercontent.com/abinit/abinit/master/COPYING
  14. github.com/abinit/abinit/releases
  15. docs.abinit.org/topics/DFPT/
  16. docs.abinit.org/topics/ForcesStresses/
  17. docs.abinit.org/topics/nonlinear/
  18. docs.abinit.org/variables/rlx/
  19. docs.abinit.org/topics/Abipy/
  20. docs.abinit.org/topics/LOTF/
  21. docs.abinit.org/variables/basic/
  22. docs.abinit.org/variables/dfpt/
  23. docs.abinit.org/guide/cut3d/
  24. docs.abinit.org/guide/aim/
  25. docs.abinit.org/topics/aTDEP/
  26. docs.abinit.org/topics/LatticeModel/
  27. docs.abinit.org/variables/gstate/
  28. docs.abinit.org/installation/
  29. docs.abinit.org/about/release-notes/
  30. docs.abinit.org/variables/basic/#ixc
  31. docs.abinit.org/topics/Bader/
  32. docs.abinit.org/topics/RTTDDFT/
  33. docs.abinit.org/faq/general_questions/
  34. docs.abinit.org/faq/pre_and_post_processing/
  35. abinit.org/
  36. docs.abinit.org/topics/Elastic/
  37. docs.abinit.org/topics/GW/
  38. docs.abinit.org/topics/BSE/
  39. docs.abinit.org/topics/ElecBandStructure/
  40. docs.abinit.org/topics/ElecDOS/
  41. docs.abinit.org/topics/CrossingBarriers/
  42. docs.abinit.org/topics/GeoConstraints/
  43. docs.abinit.org/search/search_index.json

xtb

xtb 6.7.1. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/grimme-lab/xtb
  2. github.com/grimme-lab/xtb/releases
  3. raw.githubusercontent.com/grimme-lab/xtb/main/man/xtb.1.adoc
  4. xtb-docs.readthedocs.io/en/latest/setup.html
  5. xtb-docs.readthedocs.io/en/latest/development.html
  6. xtb-docs.readthedocs.io/en/latest/hessian.html
  7. xtb-docs.readthedocs.io/en/latest/path.html
  8. xtb-docs.readthedocs.io/en/latest/gsm.html
  9. xtb-docs.readthedocs.io/en/latest/oniom.html
  10. xtb-docs.readthedocs.io/en/latest/pcem.html
  11. xtb-docs.readthedocs.io/en/latest/periodic_boundary_conditions.html
  12. xtb-docs.readthedocs.io/en/latest/gfnff.html
  13. xtb-docs.readthedocs.io/en/latest/md.html
  14. xtb-docs.readthedocs.io/en/latest/gbsa.html
  15. xtb-docs.readthedocs.io/en/latest/mtd.html
  16. xtb-docs.readthedocs.io/en/latest/crest.html
  17. xtb-docs.readthedocs.io/en/latest/capi.html
  18. xtb-docs.readthedocs.io/en/latest/python.html
  19. xtb-docs.readthedocs.io/en/latest/ptb.html
  20. raw.githubusercontent.com/grimme-lab/xtb/main/man/xcontrol.7.adoc
  21. xtb-docs.readthedocs.io/en/latest/properties.html
  22. xtb-docs.readthedocs.io/en/latest/commandline.html
  23. xtb-docs.readthedocs.io/en/latest/
  24. xtb-docs.readthedocs.io/en/latest/geometry.html
  25. xtb-docs.readthedocs.io/en/latest/sp.html
  26. xtb-docs.readthedocs.io/en/latest/index.html
  27. xtb-docs.readthedocs.io/en/latest/basics.html
  28. xtb-docs.readthedocs.io/en/latest/versions.html
  29. xtb-docs.readthedocs.io/en/latest/xtbrelatedrefs.html

DFTB+

DFTB+ 25.1. Checked 2026-10-26, re-checked 2026-10-29

  1. dftbplus.org/about/features.html
  2. dftbplus.org/download/stable.html
  3. github.com/dftbplus/dftbplus/releases/download/25.1/manual.pdf
  4. dftbplus-recipes.readthedocs.io/en/latest/
  5. dftbplus.org/external.html
  6. raw.githubusercontent.com/dftbplus/dftbplus/25.1/LICENSE
  7. raw.githubusercontent.com/dftbplus/dftbplus/25.1/tools/pythonapi/README.rst
  8. dftbplus.org/
  9. raw.githubusercontent.com/dftbplus/dftbplus/main/INSTALL.rst
  10. github.com/conda-forge/dftbplus-feedstock
  11. github.com/dftbplus/dftbplus
  12. dftbplus.org/about-dftb/
  13. raw.githubusercontent.com/dftbplus/dftbplus/25.1/doc/dftb+/manual/dftbp.tex
  14. github.com/dftbplus/dftbplus/blob/main/CHANGELOG.rst

MOPAC

MOPAC 23.2.5. Checked 2026-10-26, re-checked 2026-10-29

  1. openmopac.github.io/
  2. openmopac.github.io/download/
  3. openmopac.net/Manual/allkeys.html
  4. openmopac.net/Manual/thermo00.html
  5. openmopac.net/Manual/force.html
  6. openmopac.net/Manual/QMMM.html
  7. openmopac.net/Manual/gpu.html
  8. openmopac.net/Manual/threads.html
  9. openmopac.net/Manual/drc.html
  10. openmopac.github.io/guides/excited/
  11. openmopac.github.io/guides/periodic/
  12. openmopac.github.io/about/software/
  13. raw.githubusercontent.com/openmopac/mopac/main/CMakeLists.txt
  14. openmopac.net/Manual/theory.html
  15. openmopac.net/Manual/gradients_discussion.html
  16. openmopac.net/Manual/features.html
  17. openmopac.net/guides/api/
  18. openmopac.net/Manual/symmetry.html
  19. openmopac.net/Manual/esp.html
  20. openmopac.net/Manual/mullik.html
  21. openmopac.net/Manual/polar.html
  22. openmopac.net/Manual/time_dependent_hartree_fock.html
  23. github.com/openmopac/mopac
  24. github.com/openmopac/mopac/releases
  25. openmopac.net/Manual/mozyme.html

OpenMM

OpenMM 8.6.1. Checked 2026-10-26, re-checked 2026-10-29

  1. docs.openmm.org/latest/userguide/
  2. docs.openmm.org/latest/userguide/application/02_running_sims.html
  3. docs.openmm.org/latest/userguide/library/01_introduction.html
  4. docs.openmm.org/latest/userguide/library/04_platform_specifics.html
  5. github.com/openmm/openmm/releases/tag/8.6.1
  6. github.com/openmm/openmm/blob/master/docs-source/licenses/Licenses.txt
  7. docs.openmm.org/latest/api-python/app.html
  8. github.com/openmm/openmm-ml
  9. docs.openmm.org/latest/userguide/library/02_compiling.html
  10. pypi.org/project/openmm/#files
  11. docs.openmm.org/latest/userguide/application/01_getting_started.html
  12. docs.openmm.org/latest/userguide/index.html
  13. docs.openmm.org/latest/userguide/application/02_running_sims.html
  14. docs.openmm.org/latest/userguide/application/03_model_building_editing.html
  15. docs.openmm.org/latest/userguide/theory/04_advanced_sim_examples.html
  16. docs.openmm.org/latest/userguide/library/04_advanced_sim_examples.html

GROMACS

GROMACS 2026.4. Checked 2026-10-26, re-checked 2026-10-29

  1. manual.gromacs.org/current/index.html
  2. manual.gromacs.org/current/reference-manual/special/qmmm.html
  3. manual.gromacs.org/current/onlinehelp/gmx-nmeig.html
  4. manual.gromacs.org/current/reference-manual/algorithms/energy-minimization.html
  5. manual.gromacs.org/documentation/current/release-notes/2019/major/removed-functionality.html
  6. manual.gromacs.org/current/install-guide/index.html
  7. manual.gromacs.org/current/reference-manual/functions/force-field.html
  8. gitlab.com/gromacs/gromacs/-/blob/main/README
  9. manual.gromacs.org/current/reference-manual/index.html
  10. manual.gromacs.org/current/reference-manual/special/nnpot.html
  11. manual.gromacs.org/current/reference-manual/introduction.html
  12. manual.gromacs.org/current/reference-manual/special/plumed.html
  13. manual.gromacs.org/current/gmxapi/index.html
  14. manual.gromacs.org/current/reference-manual/special/mimic-qmmm.html
  15. manual.gromacs.org/current/searchindex.js
  16. manual.gromacs.org/current/reference-manual/file-formats.html
  17. manual.gromacs.org/current/user-guide/cmdline.html
  18. manual.gromacs.org/current/reference-manual/algorithms/free-energy-calculations.html
  19. manual.gromacs.org/current/reference-manual/functions/polarization.html
  20. manual.gromacs.org/current/onlinehelp/gmx-mdrun.html
  21. manual.gromacs.org/current/user-guide/managing-simulations.html
  22. manual.gromacs.org/current/reference-manual/special/pulling.html
  23. manual.gromacs.org/current/user-guide/mdp-options.html

LAMMPS

LAMMPS stable 30Sep2026. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/lammps/lammps/releases/tag/stable_30Sep2026
  2. docs.lammps.org/Intro_features.html
  3. docs.lammps.org/pair_dispersion_d3.html
  4. docs.lammps.org/Packages_details.html
  5. docs.lammps.org/Howto_mdi.html
  6. docs.lammps.org/fix_phonon.html
  7. docs.lammps.org/Howto_lammps_gui.html
  8. github.com/lammps/lammps/blob/develop/LICENSE
  9. docs.lammps.org/Python_head.html
  10. docs.lammps.org/Intro_nonfeatures.html
  11. docs.lammps.org/fix_qeq.html
  12. docs.lammps.org/third_order.html
  13. docs.lammps.org/Install.html
  14. docs.lammps.org/Install_windows.html
  15. docs.lammps.org/fix_mdi_qmmm.html
  16. docs.lammps.org/searchindex.js
  17. docs.lammps.org/Howto_elastic.html
  18. docs.lammps.org/compute_rdf.html
  19. docs.lammps.org/fix_adapt_fep.html
  20. docs.lammps.org/compute_fep.html
  21. docs.lammps.org/restart.html
  22. docs.lammps.org/Howto_multiple.html
  23. docs.lammps.org/fix_bond_react.html
  24. docs.lammps.org/Commands_fix.html

RDKit

RDKit 2026.09.1. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/rdkit/rdkit/releases/tag/Release_2026_09_1
  2. rdkit.org/docs/Overview.html
  3. rdkit.org/docs/GettingStartedInPython.html
  4. rdkit.org/docs/source/rdkit.Chem.rdForceFieldHelpers.html
  5. github.com/rdkit/rdkit/blob/master/license.txt
  6. rdkit.org/docs/api-docs.html
  7. rdkit.org/docs/source/rdkit.Chem.rdPartialCharges.html
  8. rdkit.org/docs/source/rdkit.Chem.rdEHTTools.html
  9. rdkit.org/docs/Install.html
  10. rdkit.org/docs/py-modindex.html
  11. rdkit.org/docs/source/rdkit.Chem.rdmolfiles.html
  12. rdkit.org/docs/RDKit_Book.html
  13. rdkit.org/docs/source/rdkit.Chem.MolStandardize.rdMolStandardize.html
  14. rdkit.org/docs/source/rdkit.ForceField.rdForceField.html
  15. rdkit.org/docs/source/rdkit.Chem.rdChemReactions.html

Open Babel

Open Babel 3.2.1. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/openbabel/openbabel/releases/tag/openbabel-3-2-0
  2. openbabel.org/docs/index.html
  3. openbabel.org/docs/Command-line_tools/babel.html
  4. openbabel.org/docs/Forcefields/Overview.html
  5. openbabel.org/docs/GUI/GUI.html
  6. openbabel.org/api/3.0/classOpenBabel_1_1OBForceField.shtml
  7. github.com/openbabel/openbabel/blob/master/README.md
  8. openbabel.org/docs/3DStructureGen/multipleconformers.html
  9. openbabel.org/docs/UseTheLibrary/Python.html
  10. openbabel.org/api/3.0/classOpenBabel_1_1OBPointGroup.shtml
  11. openbabel.org/docs/Charges/charges.html
  12. openbabel.org/docs/Installation/install.html
  13. openbabel.org/docs/FileFormats/Overview.html
  14. openbabel.org/docs/Features/Features.html
  15. openbabel.org/docs/3DStructureGen/SingleConformer.html
  16. openbabel.org/docs/FileFormats/Gaussian_cube_format.html

Avogadro 2

Avogadro 2 2.0.0. Checked 2026-10-26, re-checked 2026-10-29

  1. github.com/OpenChemistry/avogadroapp/releases/tag/2.0.0
  2. avogadro.cc/install/index.html
  3. avogadro.cc/docs/menus/input-menu.html
  4. avogadro.cc/docs/menus/extensions-menu.html
  5. avogadro.cc/docs/menus/analyze-menu.html
  6. avogadro.cc/docs/menus/crystal-menu.html
  7. avogadro.cc/docs/menus/build-menu.html
  8. github.com/OpenChemistry/avogadrolibs/tree/master/avogadro/calc
  9. github.com/OpenChemistry/avogadroapp/blob/master/LICENSE
  10. avogadro.cc/docs/optimizing-geometry/conformers.html
  11. avogadro.cc/docs/plugins/
  12. avogadro.cc/develop/
  13. avogadro.cc/docs/whats-new-in-avogadro-2/major-new-features.html
  14. avogadro.cc/docs/tools/autoopt-tool.html
  15. avogadro.cc/searchindex.js
  16. avogadro.cc/docs/display-types/
  17. github.com/OpenChemistry/avogadrolibs/blob/2.0.0/avogadro/qtplugins/spectra/spectradialog.cpp
  18. github.com/OpenChemistry/avogadrolibs/blob/2.0.0/avogadro/qtplugins/surfaces/surfacedialog.cpp
  19. github.com/OpenChemistry/avogadrolibs/tree/2.0.0/avogadro/quantumio
  20. two.avogadro.cc/
  21. avogadro.cc/
  22. avogadro.cc/docs/plugins/index.html
  23. avogadro.cc/docs/tutorials/viewing-molecular-orbitals.html
  24. avogadro.cc/docs/tutorials/using-qtaim-and-wfn.html
  25. avogadro.cc/docs/index.html
  26. avogadro.cc/develop/qtplugins.html

ORCA

ORCA 6.1.1. Checked 2026-10-26, re-checked 2026-10-29

  1. faccts.de/docs/orca/6.1/manual/
  2. faccts.de/docs/orca/6.1/manual/_static/pdf/orca.pdf
  3. faccts.de/docs/orca/6.1/manual/contents/quickstartguide/gui.html
  4. faccts.de/docs/orca/6.1/manual/contents/essentialelements/parallel.html
  5. faccts.de/docs/orca/6.1/manual/contents/multiscalesimulations/qmmm-crystal.html
  6. faccts.de/docs/orca/6.1/manual/contents/modelchemistries/mm.html
  7. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/nmr.html
  8. faccts.de/docs/orca/6.1/manual/contents/structurereactivity/thermochemistry.html
  9. faccts.de/orca/
  10. faccts.de/docs/orca/6.1/manual/contents/essentialelements/symmetry.html
  11. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/population.html
  12. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/electric.html
  13. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/vpt2.html
  14. faccts.de/docs/orca/6.1/manual/contents/essentialelements/stabilityanalysis.html
  15. faccts.de/docs/orca/6.1/manual/contents/quickstartguide/installation.html
  16. faccts.de/docs/orca/6.1/manual/contents/modelchemistries/DensityFunctionalTheory.html
  17. faccts.de/docs/orca/6.1/manual/contents/essentialelements/counterpoise.html
  18. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/nocv.html
  19. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/nbo.html
  20. faccts.de/docs/orca/6.1/manual/contents/utilitiesvisualization/utilities.html
  21. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/epr.html
  22. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/eomcore.html
  23. faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/vibrations.html
  24. faccts.de/docs/orca/6.1/manual/contents/workflowsautomatization/compound.html
  25. faccts.de/docs/orca/6.0/manual/

Gaussian 16

Gaussian 16 Rev. C.02. Checked 2026-10-26, re-checked 2026-10-29

  1. gaussian.com/capabilities/
  2. gaussian.com/dft/
  3. gaussian.com/cc/
  4. gaussian.com/cas/
  5. gaussian.com/eom/
  6. gaussian.com/td/
  7. gaussian.com/semiempirical/
  8. gaussian.com/dftb/
  9. gaussian.com/integral/
  10. gaussian.com/pseudo/
  11. gaussian.com/opt/
  12. gaussian.com/irc/
  13. gaussian.com/freq/
  14. gaussian.com/nmr/
  15. gaussian.com/scrf/
  16. gaussian.com/pbc/
  17. gaussian.com/mm/
  18. gaussian.com/bomd/
  19. gaussian.com/oniom/
  20. gaussian.com/gpu/
  21. gaussian.com/running/
  22. gaussian.com/g16/g16_plat.pdf
  23. gaussian.com/gaussview6/
  24. gaussian.com/pricing/
  25. gaussian.com/basissets/
  26. gaussian.com/gmmxprod/
  27. gaussian.com/interfacing/
  28. gaussian.com/external/
  29. gaussian.com/symmetry/
  30. gaussian.com/population/
  31. gaussian.com/polar/
  32. gaussian.com/stable/
  33. gaussian.com/g16/g16_plat.pdf
  34. gaussian.com/wp-content/uploads/dl/us_acad.pdf
  35. gaussian.com/thermo/
  36. gaussian.com/products/
  37. gaussian.com/mp/
  38. gaussian.com/counterpoise/
  39. gaussian.com/keywords/
  40. gaussian.com/prop/
  41. gaussian.com/g16/
  42. gaussian.com/sacci/
  43. gaussian.com/man/
  44. gaussian.com/remote/
  45. gaussian.com/wp-content/uploads/dl/gv6.pdf

Q-Chem

Q-Chem 7.0. Checked 2026-10-26, re-checked 2026-10-29

  1. manual.q-chem.com/latest/
  2. manual.q-chem.com/latest/Ch1.S3.SS2.html
  3. manual.q-chem.com/latest/Ch4.S10.SS1.html
  4. manual.q-chem.com/latest/Ch10.S8.SS1.html
  5. manual.q-chem.com/latest/Ch11.S3.SS1.html
  6. manual.q-chem.com/latest/ssect_general-usage.html
  7. manual.q-chem.com/latest/Ch3.S1.SS1.html
  8. downloads.q-chem.com/manual/qcpbc_manual.pdf
  9. q-chem.com/about/
  10. q-chem.com/purchase/license
  11. manual.q-chem.com/latest/qchem_manual.pdf
  12. manual.q-chem.com/latest/sec_symm.html
  13. manual.q-chem.com/latest/subsec_pop_anal.html
  14. manual.q-chem.com/latest/moprop_jobcontrol.html
  15. manual.q-chem.com/latest/Ch10.S13.SS1.html
  16. manual.q-chem.com/latest/Ch10.S9.SS5.html
  17. manual.q-chem.com/latest/sub_stability_analysis.html
  18. q-chem.com/install/
  19. manual.q-chem.com/latest/Ch2.S1.SS2.html
  20. q-chem.com/purchase/pricing/
  21. q-chem.com/learn/
  22. manual.q-chem.com/latest/Ch5.S9.SS1.html
  23. manual.q-chem.com/latest/sect_NBO.html
  24. manual.q-chem.com/latest/sec_multiple_jobs.html
  25. q-chem.com/explore/
  26. manual.q-chem.com/latest/Ch7.html
  27. manual.q-chem.com/latest/Ch6.html
  28. manual.q-chem.com/latest/Ch9.html

VASP

VASP 6.6.1. Checked 2026-10-26, re-checked 2026-10-29

  1. vasp.at/wiki/index.php/AEXX
  2. vasp.at/wiki/index.php/LHFCALC
  3. vasp.at/wiki/index.php/List_of_hybrid_functionals
  4. vasp.at/wiki/index.php/IVDW
  5. vasp.at/wiki/index.php/Category:Many-body_perturbation_theory
  6. vasp.at/wiki/index.php/ALGO
  7. vasp.at/wiki/index.php/Time-dependent_density-functional_theory_calculations
  8. vasp.at/wiki/index.php/LSORBIT
  9. vasp.at/wiki/index.php/IBRION
  10. vasp.at/wiki/index.php/IMAGES
  11. vasp.at/wiki/index.php/Computing_the_phonon_dispersion_and_DOS
  12. vasp.at/wiki/index.php/LCHIMAG
  13. vasp.at/wiki/index.php/Category:Machine-learned_force_fields
  14. vasp.at/wiki/index.php/OpenACC_GPU_port_of_VASP
  15. vasp.at/wiki/index.php/Changelog
  16. vasp.at/wiki/index.php?search=QM%2FMM&fulltext=1
  17. vasp.at/info/faq/purchase_vasp/
  18. vasp.at/wiki/index.php/VASP_from_a_Gaussian-type_orbitals_perspective
  19. vasp.at/wiki/index.php/Phonons_from_density-functional-perturbation_theory
  20. vasp.at/wiki/index.php/Category:Advanced_molecular-dynamics_sampling
  21. vasp.at/wiki/index.php/Plugins
  22. vasp.at/py4vasp/latest/
  23. vasp.at/
  24. vasp.at/wiki/index.php/ISYM
  25. vasp.at/wiki/index.php/LORBIT
  26. vasp.at/wiki/index.php/LEPSILON
  27. vasp.at/wiki/index.php/Category:Linear_response
  28. vasp.at/wiki/index.php/Thermodynamic_integration
  29. vasp.at/wiki/index.php/Category:INCAR_tag
  30. vasp.at/wiki/index.php/Installing_VASP.6.X.X
  31. vasp.at/wiki/index.php/Personal_computer_installation
  32. vasp.at/info/faq/
  33. vasp.at/info/post/offer-vasp-6-upgrade/
  34. vasp.at/wiki/Special:AllPages
  35. vasp.at/wiki/Accessibility
  36. vasp.at/info/resource/page/2/
  37. vasp.at/wiki/METAGGA
  38. vasp.at/wiki/VASP_from_a_Gaussian-type_orbitals_perspective
  39. vasp.at/wiki/LELF
  40. vasp.at/wiki/LHYPERFINE
  41. vasp.at/wiki/Supercell_core-hole_theory
  42. vasp.at/wiki/Thermodynamic_integration:_redox_potential
  43. vasp.at/wiki/Vaspout.h5
  44. vasp.at/info/resource/
  45. vasp.at/wiki/Category:Files
  46. vasp.at/info/about/
  47. vasp.at/wiki/Category:Many-body_perturbation_theory
  48. vasp.at/wiki/Band-structure_calculation_using_density-functional_theory
  49. vasp.at/wiki/Category:Phonons
  50. vasp.at/wiki/Category:Molecular_dynamics
  51. vasp.at/wiki/Category:Electronic_minimization
  52. vasp.at/wiki/Category:Density_of_states
  53. vasp.at/wiki/Category:Machine-learned_force_fields
  54. vasp.at/wiki/Category:Linear_response
  55. vasp.at/wiki/Category:Bethe-Salpeter_equations
  56. vasp.at/wiki/Category:Low-scaling_GW_and_RPA
  57. vasp.at/wiki/Combining_MPI_and_OpenMP
  58. vasp.at/wiki/ISTART
  59. vasp.at/wiki/Born_effective_charges
  60. vasp.at/wiki/LHFCALC
  61. vasp.at/wiki/NUPDOWN
  62. vasp.at/wiki/LFOCKACE
  63. vasp.at/wiki/api.php (search API)

TURBOMOLE

TURBOMOLE 8.0. Checked 2026-10-26, re-checked 2026-10-29

  1. turbomole.org/
  2. turbomole.org/turbomole/turbomole-features/
  3. turbomole.org/turbomole/release-notes-turbomole-8-0/
  4. manual.turbomole.org/v8.0/calculation-of-vibrational-frequencies-and-vibrational-spectra/
  5. manual.turbomole.org/v8.0/how-to-run-turbomole/parallel-runs/
  6. manual.turbomole.org/v8.0/embedding-and-solvation-effects/
  7. manual.turbomole.org/mcp
  8. turbomole.org/turbomole/order-turbomole/
  9. manual.turbomole.org/v8.0/
  10. manual.turbomole.org/v8.0/preface-and-general-information/modules-and-their-functionality/
  11. manual.turbomole.org/v8.0/calculation-of-vibrational-frequencies-and-vibrational-spectra/calculation-of-raman-spectra/
  12. manual.turbomole.org/v8.0/calculation-of-molecular-structure-and-ab-initio-molecular-dynamics/global-structure-optimization-the-dodo-program/
  13. manual.turbomole.org/v8.0/calculation-of-molecular-structure-and-ab-initio-molecular-dynamics/molecular-dynamics-calculations/
  14. turbomole.org/turbomole/release-notes-turbomole-7-9/
  15. manual.turbomole.org/v8.0/vibronic-absorption-and-emission-spectra/functionalities-of-radless/
  16. manual.turbomole.org/v8.0/preface-and-general-information/tools/
  17. ase-lib.org/ase/calculators/turbomole.html
  18. turbomole.org/wp-content/uploads/Tmolex_Tutorial_2026.pdf
  19. manual.turbomole.org/v8.1/
  20. manual.turbomole.org/v8.1/molecular-properties-wavefunction-analysis-and-interfaces-to/molecular-properties-wavefunction-analysis-and-localized-orbitals/
  21. manual.turbomole.org/v8.0/hartreefock-and-dft-response-calculations-stability-dynamic-response/how-to-perform/
  22. manual.turbomole.org/v8.0/hartreefock-and-dft-calculations-for-molecular-systems/exchange-correlation-functionals-available/
  23. manual.turbomole.org/v8.0/calculation-of-molecular-structure-and-ab-initio-molecular-dynamics/counterpoise-corrections-using-the-jobbsse-script/
  24. manual.turbomole.org/v8.0/hartreefock-and-dft-calculations-for-molecular-systems/energy-decomposition-analysis-eda/
  25. manual.turbomole.org/v8.0/molecular-properties-wavefunction-analysis-and-interfaces-to/molecular-properties-wavefunction-analysis-and-localized-orbitals/
  26. manual.turbomole.org/v8.0/how-to-run-turbomole/the-graphical-user-interface-tmolex/
  27. manual.turbomole.org/v8.0/molecular-properties-wavefunction-analysis-and-interfaces-to/interfaces-to-visualization-tools/
  28. turbomole.org/turbomole/turbomole-functionality/
  29. manual.turbomole.org/v8.0/keywords-in-the-control-file/format-of-keywords-and-comments/keywords-for-modules-dscf-and-ridft/
  30. manual.turbomole.org/v8.0/keywords-in-the-control-file/format-of-keywords-and-comments/keywords-for-module-ricc2/
  31. manual.turbomole.org/v8.0/keywords-in-the-control-file/format-of-keywords-and-comments/keywords-for-module-escf/

Molpro

Molpro 2026.1. Checked 2026-10-26, re-checked 2026-10-29

  1. molpro.net/
  2. molpro.net/manual/doku.php
  3. molpro.net/manual/doku.php?id=the_density_functional_program
  4. molpro.net/manual/doku.php?id=harmonic_vibrational_frequencies_frequencies
  5. molpro.net/manual/doku.php?id=geometry_optimization_optg
  6. molpro.net/manual/doku.php?id=running_molpro_on_parallel_computers
  7. molpro.net/manual/doku.php?id=qm_mm_interfaces
  8. molpro.net/manual/doku.php?id=chemical_shieldings_magnetizability_and_rotational_g-tensor
  9. molpro.net/manual/doku.php?id=the_cosmo_model
  10. molpro.net/manual/doku.php?id=relativistic_corrections
  11. molpro.net/manual/doku.php?id=ab_initio_multiple_spawning_dynamics
  12. molpro.net/manual/doku.php?id=smiles
  13. molpro.net/manual/doku.php?id=post-processing_of_output_and_databases
  14. molpro.net/info/ordering.php
  15. molpro.net/manual/doku.php?id=basis_input
  16. molpro.net/manual/doku.php?id=energy_gradients
  17. molpro.net/manual/doku.php?id=density_fitting
  18. molpro.net/manual/doku.php?id=vibrational_scf_programs
  19. molpro.net/manual/doku.php?id=instantons
  20. github.com/molpro/pymolpro
  21. molpro.github.io/pymolpro/
  22. molpro.net/manual/doku.php?id=general_program_structure
  23. molpro.net/manual/doku.php?id=properties_and_expectation_values
  24. molpro.net/manual/doku.php?id=the_scf_program
  25. molpro.net/manual/doku.php?id=moller_plesset_perturbation_theory
  26. molpro.net/manual/doku.php?id=time-dependent_density_functional_theory
  27. molpro.net/manual/doku.php?id=vibrational_perturbation_theory_vpt2
  28. molpro.net/manual/doku.php?id=installation_guide
  29. molpro.net/manual/doku.php?id=recent_changes
  30. molpro.net/info/products.php
  31. molpro.net/info/developing_countries.php
  32. molpro.net/manual/doku.php?id=explicitly_correlated_methods
  33. molpro.net/manual/doku.php?id=molecular_geometry
  34. molpro.net/manual/doku.php?id=program_control
  35. molpro.net/manual/doku.php?id=introductory_examples

AMS (ADF)

AMS (ADF) AMS2026.1. Checked 2026-10-26, re-checked 2026-10-29

  1. scm.com/amsterdam-modeling-suite/
  2. scm.com/doc/ADF/index.html
  3. scm.com/doc/ADF/General/Feature_list.html
  4. scm.com/product/adf/
  5. scm.com/doc/AMS/index.html
  6. scm.com/doc/AMS/Vibrational_Spectroscopy.html
  7. scm.com/doc/AMS/Input_Output.html
  8. scm.com/doc/Installation/Installation.html
  9. scm.com/doc/ADF/FAQ.html
  10. scm.com/doc/DFTB/DFTB_Model_Hamiltonian.html
  11. scm.com/doc/Hybrid/Introduction.html
  12. scm.com/doc/Tutorials/BuildingStructures/BuildingMolecules.html
  13. scm.com/doc/GUI/AMSjobs.html
  14. scm.com/doc/Tutorials/GettingStarted/ai-agents/ai-agents.html
  15. scm.com/doc/AMS/Engines.html
  16. scm.com/doc/QuantumEspresso/pseudopotentials.html
  17. scm.com/doc/AMS/Tasks/Molecular_Dynamics.html
  18. scm.com/doc/AMS/Utilities/Conformers.html
  19. scm.com/doc/MLPotential/ModelsAndBackends.html
  20. scm.com/doc/params/general.html
  21. scm.com/amsterdam-modeling-suite/kinetic-monte-carlo-and-microkinetics/
  22. scm.com/doc.2026/GUI/AMSjobs.html
  23. scm.com/doc/COSMO-RS/AMSreport.html
  24. scm.com/doc/ADF/Appendices/Symmetry.html
  25. scm.com/doc/ADF/Appendices/Error_messages.html
  26. scm.com/products/pricing/
  27. scm.com/doc/ADF/Input/Density_Functional.html
  28. scm.com/doc/ADF/keywords.html
  29. scm.com/doc/ADF/Input/BSSE.html
  30. scm.com/doc/ADF/Input/Bond_energy_analysis.html
  31. scm.com/doc/ADF/Input/Advanced_analysis.html
  32. scm.com/doc/ADF/Input/ESREPR.html
  33. scm.com/doc/ADF/Input/Excitation_energies.html
  34. scm.com/doc/ADF/Input/Vibrational_Spectroscopy.html
  35. scm.com/doc/COSMO-RS/Examples/pKa.html
  36. scm.com/doc/GUI/AMSview.html
  37. scm.com/doc/DFTB/index.html
  38. scm.com/doc/BAND/index.html
  39. scm.com/doc/ReaxFF/index.html
  40. scm.com/doc/AMS/Tasks/Global_Optimization.html
  41. scm.com/doc/ADF/Input/Excited_state_gradients.html
  42. scm.com/doc/ADF/Input/Hartree-Fock_RI.html
  43. scm.com/doc/ADF/Input/SCF.html
  44. scm.com/doc/ForceField/keywords.html
  45. scm.com/doc/AMS/Tasks/PES_Exploration.html
  46. scm.com/doc/ADF/Input/Time-dependent_DFT.html
  47. scm.com/doc/QuantumEspresso/faq.html
  48. scm.com/doc/COSMO-RS/index.html
  49. scm.com/doc/Installation/Appendix_A_Environment_Variables.html
  50. scm.com/doc/ADF/Appendices/Binary_result_files.html
  51. scm.com/doc/Documentation/_downloads/39ff6ee6294b257ae781e3b30669d0fa/AMS2026-docs.zip

Jaguar

Jaguar Schrodinger Release 2026-3. Checked 2026-10-26, re-checked 2026-10-29

  1. schrodinger.com/wp-content/uploads/2024/03/24_029_Jaguar-Datasheet_MatSci_R3-3_Digital.pdf
  2. schrodinger.com/products/ms-jaguar
  3. schrodinger.com/platform/products/jaguar/
  4. schrodinger.com/platform/products/ms-qsite/
  5. schrodinger.com/life-science/download/release-notes/
  6. learn.schrodinger.com/public/python_api/2025-1/jaguar.html
  7. learn.schrodinger.com/public/python_api/2024-4/api/schrodinger.application.jaguar.kinetics.html
  8. schrodinger.com/platform/products/fep/
  9. learn.schrodinger.com/public/python_api/2026-3/api/schrodinger.application.jaguar.results.html
  10. learn.schrodinger.com/public/python_api/2026-3/api/schrodinger.application.jaguar.textparser.html
  11. schrodinger.com/life-science/download/release-notes/release-2025-3/
  12. learn.schrodinger.com/public/getting-started/current/system_requirements/Content/getting_started/system_requirements/system_requirements.htm
  13. schrodinger.com/life-science/use-cases/academics/
  14. schrodinger.com/life-science/download/release-notes/release-2026-1/
  15. pubs.aip.org/aip/jcp/article/161/5/052502/3306181/Quantum-chemical-package-Jaguar-A-survey-of-recent
  16. schrodinger.com/platform/products/ms-quantum-espresso-gui/
  17. schrodinger.com/platform/products/ms-desmond/
  18. schrodinger.com/platform/products/livedesign/
  19. schrodinger.com/platform/products/ms-reactivity/
  20. schrodinger.com/platform/products/prime/
  21. schrodinger.com/life-science/download/release-notes/release-2025-2/

Schrodinger Suite

Schrodinger Suite Release 2026-3 (release notes), Jaguar datasheet 2024-1. Checked 2026-10-29

  1. schrodinger.com/wp-content/uploads/2024/02/24_029_Jaguar-Datasheet_LifeSci_R3-3_Digital.pdf
  2. schrodinger.com/life-science/download/release-notes/
  3. schrodinger.com/platform/products/ms-quantum-espresso-gui/
  4. schrodinger.com/platform/products/desmond/
  5. schrodinger.com/platform/products/ms-macromodel/
  6. schrodinger.com/platform/products/qsite/
  7. learn.schrodinger.com/public/python_api/2026-3/api/schrodinger.application.jaguar.kinetics.html
  8. learn.schrodinger.com/public/python_api/2026-3/api/schrodinger.application.canvas.html
  9. schrodinger.com/platform/products/maestro/
  10. schrodinger.com/python-api/
  11. learn.schrodinger.com/public/getting-started/current/system_requirements/Content/getting_started/system_requirements/system_requirements.htm
  12. schrodinger.com/eula/
  13. schrodinger.com/life-science/use-cases/academics/
  14. schrodinger.com/wp-content/uploads/2024/03/24_029_Jaguar-Datasheet_LifeSci_R3-3_Digital.pdf
  15. schrodinger.com/platform/products/epik/
  16. schrodinger.com/platform/products/jaguar/
  17. schrodinger.com/platform/products/
  18. schrodinger.com/platform/products/fep/
  19. schrodinger.com/wp-content/uploads/2024/03/24_029_Jaguar-Datasheet_MatSci_R3-3_Digital.pdf
  20. schrodinger.com/platform/products/glide/
  21. schrodinger.com/platform/products/protein-preparation-wizard/
  22. schrodinger.com/platform/products/ligprep/
  23. schrodinger.com/life-science/download/release-notes/release-2025-3/
  24. schrodinger.com/life-science/download/release-notes/release-2026-1/
  25. learn.schrodinger.com/public/python_api/2025-1/jaguar.html
  26. pubs.aip.org/aip/jcp/article/161/5/052502/3306181/Quantum-chemical-package-Jaguar-A-survey-of-recent
  27. learn.schrodinger.com/public/python_api/2023-3/api/schrodinger.application.jaguar.results.html
  28. schrodinger.com/life-science/download/release-notes/release-2025-2/

CHARMM

CHARMM c51b1. Checked 2026-10-29

  1. academiccharmm.org/documentation/version/c51b1/gamess
  2. academiccharmm.org/documentation/version/c51b1/qturbo
  3. academiccharmm.org/documentation/version/c51b1/g09
  4. academiccharmm.org/documentation/version/c51b1/mndo97
  5. academiccharmm.org/documentation/version/c51b1/qchem
  6. academiccharmm.org/documentation/version/c51b1/qmmm
  7. academiccharmm.org/documentation/version/c51b1/minimiz
  8. academiccharmm.org/documentation/version/c51b1/replica
  9. academiccharmm.org/documentation/version/c51b1/vibran
  10. academiccharmm.org/documentation/version/c51b1/facts
  11. academiccharmm.org/documentation/version/c51b1/ewald
  12. academiccharmm.org/program
  13. academiccharmm.org/documentation/version/c51b1/dynamc
  14. academiccharmm.org/documentation/version/c51b1/mc
  15. academiccharmm.org/documentation/version/c51b1/pert
  16. academiccharmm.org/documentation/version/c51b1/mlmm
  17. academiccharmm.org/documentation/version/c51b1/charmmrate
  18. academiccharmm.org/documentation/version/c51b1/pycharmm
  19. academiccharmm.org/documentation/version/c51b1/install
  20. academiccharmm.org/documentation/version/c51b1/consph
  21. academiccharmm.org/tools
  22. charmm.org/
  23. academiccharmm.org/
  24. academiccharmm.org/documentation/version/c51b1/
  25. academiccharmm.org/documentation/version/c51b1/drude
  26. academiccharmm.org/documentation/version/c51b1/corman
  27. academiccharmm.org/documentation/version/c51b1/cdocker
  28. academiccharmm.org/documentation/version/c51b1/cross
  29. academiccharmm.org/documentation/version/c51b1/cmake
  30. academiccharmm.org/documentation/version/c51b1/io
  31. academiccharmm.org/documentation/version/c51b1/gbsw
  32. academiccharmm.org/documentation/version/c51b1/fmm

NAMD

NAMD 3.0 User Guide. Checked 2026-10-29

  1. ks.uiuc.edu/Research/namd/3.0/ug/node77.html
  2. ks.uiuc.edu/Research/namd/3.0/ug/node83.html
  3. ks.uiuc.edu/Research/namd/3.0/ug/node36.html
  4. ks.uiuc.edu/Research/namd/3.0/ug/node11.html
  5. ks.uiuc.edu/Research/namd/3.0/ug/node4.html
  6. ks.uiuc.edu/Research/namd/3.0/ug/node30.html
  7. ks.uiuc.edu/Research/namd/3.0/ug/node35.html
  8. ks.uiuc.edu/Research/namd/3.0/ug/node55.html
  9. ks.uiuc.edu/Research/namd/3.0/ug/node9.html
  10. ks.uiuc.edu/Research/namd/3.0/ug/node102.html
  11. ks.uiuc.edu/Research/namd/3.0/ug/node94.html
  12. ks.uiuc.edu/Research/namd/3.0/ug/node109.html
  13. ks.uiuc.edu/Research/namd/3.0/ug/node1.html
  14. ks.uiuc.edu/Research/namd/3.0.1/ug/node72.html
  15. ks.uiuc.edu/Research/namd/
  16. ks.uiuc.edu/Research/namd/3.0/ug/ug.html
  17. ks.uiuc.edu/Research/namd/3.0/ug/node12.html
  18. ks.uiuc.edu/Research/namd/3.0/ug/node93.html
  19. ks.uiuc.edu/Research/namd/3.0/ug/node25.html
  20. ks.uiuc.edu/Research/namd/3.0/ug/node67.html
  21. ks.uiuc.edu/Research/namd/3.0/ug/node2.html
  22. ks.uiuc.edu/Research/namd/2.14/ug/
  23. ks.uiuc.edu/Research/namd/2.14/ug/node84.html

Not Included Yet

BIOVIA Materials Studio, CASTEP, CRYSTAL, Dalton and DIRAC: next check

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