Amsterdam Density Functional

<h2 id="specific-features-and-capabilities">Specific features and capabilities</h2>
<i>See ADF website for a comprehensive listing.<a class="footnote-ref" id="fnref:4" href="#fn:4"><sup>4</sup></a></i>
<ul><li><a href="/facts/Slater-type_orbital/jPPIkkUQ">Slater-type orbitals</a> (STOs) as <a href="/facts/Basis_set_(chemistry)/rQCPt3yl">basis functions</a> for both molecular and periodic calculations, in contrast to <a href="/facts/Gaussian_orbital/AUbqkDtC">Gaussian orbitals</a> (GTOs) and <a href="/facts/Plane_waves/0aDUbNhQ">plane waves</a> in other codes.</li>
<li>Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), X2C: scalar relativistic and <a href="/facts/Spin-orbit_coupling/Pv6maL1S">spin-orbit coupling</a>) for all the <a href="/facts/Chemical_elements/0jducgWD">chemical elements</a> up to no. 118.</li>
<li>Various molecular properties: <a href="/facts/Infrared_spectroscopy/u1Hzx617">IR</a>, <a href="/facts/Raman_spectroscopy/XY063k29">Raman</a>, <a href="/facts/Vibrational_circular_dichroism/9rk4ABaS">VCD</a>, <a href="/facts/Ultraviolet-visible_spectroscopy/MUPLLczo">UV</a>, <a href="/facts/X-ray_absorption_spectroscopy/y5lvDjr4">XAS</a> spectra;  <a href="/facts/NMR/pGYAn9Bz">NMR</a> and <a href="/facts/Electron_paramagnetic_resonance/TDHV8c9e">EPR (ESR)</a> parameters.</li>
<li>Solvent and environmental effects via <a href="/facts/COSMO_Solvation_Model/qakVzgHu">COSMO</a>, <a href="/facts/QM%2fMM/vdkb2oXw">QM/MM</a>, DRF, subsystem DFT.</li>
<li>Many chemical analysis tools (energy decomposition analysis, transfer integrals, (partial) <a href="/facts/Density_of_states/bwVTyhTf">density of states</a>, etc.)</li>
<li><a href="https://www.scm.com/product/band_periodicdft/">Periodic DFT with atomic orbitals: 1D, 2D, 3D</a> and a <a href="https://www.scm.com/support/downloads/gui-for-quantum-espresso/">graphical interface to plane wave code Quantum ESPRESSO</a></li>
<li><a href="https://www.scm.com/product/cosmo-rs/">Thermodynamic properties of solvents and solutions</a> (<a href="/facts/Solubility/kLE9h3Jb">Solubility</a>, <a href="/facts/Partition_coefficient/D4aTlBal">LogP</a>, <a href="/facts/Vapor%25E2%2580%2593liquid_equilibrium/17u7zMCg">VLE</a>, LLE) with COSMO-RS</li>
<li><a href="/facts/Semi-empirical_quantum_chemistry_method/EodfybQ1">Semi-empirical</a> modules <a href="https://www.scm.com/product/mopac/">MOPAC</a> and <a href="/facts/DFTB/CW0tJcKz">DFTB</a></li>
<li>Parallelized <a href="/facts/ReaxFF/ruM43T3n">ReaxFF</a> with GUI for <a href="https://www.scm.com/product/reaxff/">reactive molecular dynamics</a></li>
<li>Integrated <a href="/facts/Graphical_user_interface/wBlQFWDP">graphical user interface</a> (GUI) for all modules to set up calculations and visualize the results.</li>
<li>Out-of-the-box parallel calculations via IntelMPI, OpenMPI or native MPI. Limited GPU support</li></ul>
<h2 id="see-also">See also</h2>
<ul><li><a href="/facts/Quantum_chemistry_computer_programs/WpF4uoKD">Quantum chemistry computer programs</a></li></ul>

<h2 id="external-links">External links</h2>
<ul><li><a href="https://www.scm.com">Software for Chemistry & Materials</a></li></ul>

<h2 id="references">References</h2>

<ol>
<li id="fn:1"><p>Young, David C. (2001). Computational chemistry : a practical guide for applying techniques to real-world problems. New York, NY [u.a.]: Wiley-Interscience. p. 332. ISBN 978-0-471-33368-5. <a href="978-0-471-33368-5" target="_blank">978-0-471-33368-5</a> <a href="#fnref:1" class="footnote-back-ref">↩</a></p></li>
<li id="fn:2"><p>The periodic DFT program BAND <a href="https://www.scm.com/product/band_periodicdft/" target="_blank">https://www.scm.com/product/band_periodicdft/</a> <a href="#fnref:2" class="footnote-back-ref">↩</a></p></li>
<li id="fn:3"><p>Klamt, Andreas (2005). COSMO-RS from quantum chemistry to fluid phase thermodynamics and drug design (1st ed.). Amsterdam: Elsevier. ISBN 978-0-444-51994-8. <a href="978-0-444-51994-8" target="_blank">978-0-444-51994-8</a> <a href="#fnref:3" class="footnote-back-ref">↩</a></p></li>
<li id="fn:4"><p>Feature list of ADF <a href="https://www.scm.com/doc/ADF/General/Feature_list.html" target="_blank">https://www.scm.com/doc/ADF/General/Feature_list.html</a> <a href="#fnref:4" class="footnote-back-ref">↩</a></p></li>
</ol>

Amsterdam Density Functional open-in-new

Amsterdam Density Functional