Contents Required citations
Table of Contents
General References
.. ADF
.. BAND
.. DFTB
.. MOPAC
.. COSMO-RS
.. ReaxFF
.. GUI
.. QUILD
.. PyMD
Feature References ADF
.. Coordinates, basis sets, fragments
.. Geometry optimizations, transition states, and reaction paths
.. Model Hamiltonians
.. Molecular properties with ADF
.. Analysis
Feature References BAND
.. Geometry optimization
.. TDDFT
.. NMR
.. ESR
ReaxFF Force Field References
DFTB Parameter References
External programs and Libraries used by the ADF package
.. Tcl/Tk
.. Tcllib, including tklib (the Tcl standard library)
.. VTK
.. BLAS
.. LAPACK
.. ScaLAPACK
.. Python 2.6
.. Numpy
.. Open MPI
.. Platform MPI 7
.. OpenBabel
.. ASE
.. PLUMED
.. Packmol
.. Symmol
.. MEAD
.. Swish-e
.. FFTW
.. XCFun
.. XQuartz
Frequencies, IR Intensities, Raman, VCD
Numerical Differentiation of Gradients
Analytical Second Derivatives
Mobile Block Hessian (MBH)
(Resonance) Raman Scattering
VROA: (Resonance) vibrational Raman optical activity
Vibrational Circular Dichroism (VCD)
Franck-Condon factors
5.9.17.106
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