Contents Examples
Table of Contents
General notes on the Examples
Model Hamiltonians
.. Special exchange-correlation functionals
.. ZORA and spin-orbit Relativistic Effects
.. Solvents, other environments
Structure and Reactivity
.. Geometry Optimizations
.. Transition States, Linear Transits, Intrinsic Reaction Coordinates
.. Quild
.. DFTB
.. Total energy, Multiplet States, S
2
, Localized hole, CEBE
Spectroscopic Properties
.. IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
.. Time-dependent DFT applications
.. NMR chemical shifts and spin-spin coupling constants
.. ESR / EPR properties
.. EFG, Mössbauer
Analysis
.. Fragment orbitals and bond energy decomposition
.. Post-ADF analysis utilities
.. Third party analysis software
Accuracy
.. BSSE, SCF convergence, Frequencies
Scripting
.. Prepare an ADF job and generate a report
List of examples
IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
NH
3
: Numerical Frequencies
UF
6
: Numerical Frequencies, spin-orbit coupled ZORA
CN: Analytic Frequencies
CH
4
: Analytic Frequencies
HI: Analytic Frequencies, scalar ZORA
Ethanol: mobile block Hessian
CH
4
: mobile block Hessian
NH
3
: Raman
HF: Resonance Raman, excited state finite lifetime
Uracil: Resonance Raman, excited state gradient
NHDT: Vibrational Circular Dichroism
NO
2
: Franck-Condon Factors
Copyright
Terms of Use
Privacy Policy
Home
Products
Try & Buy
Downloads
Documentation
Support
News
About SCM
Contact
Home
Products
Try & Buy
Downloads
Documentation
Support
News
About SCM
Contact
Search:
Documentation
Publications
Theses
Old Versions
Developer
