An important strength of ADF is the variety of accessible properties and the accuracy with which they can be obtained, including standard properties like electron densities, multipole moments and electrostatic potentials. Relativistic effects (ZORA and spin-orbit coupling) can be included for most properties. The time-dependent DFT implementation yields UV/Vis, X-ray, Raman, CD, ORD, (hyper-)polarizabilities, and dispersion coefficients. The implementation of most of these properties, including optical and NMR properties, exploits the speed-ups of parallel computers.
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ADF-GUI: spectroscopic properties
Examples: IR,
time-dependent DFT,
NMR,
ESR
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The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided.
Just fill out our Free Trial Form.
You may also request a copy of our Brochure,
or a Price Quote.
Other questions? : e-mail us at info@scm.com.
