Feature References

When you have used special features, you should include one (or more, as the case may be) lead reference(s) to the implementation. Additional references to related publications are suggested.

Frequencies, IR Intensities
Transition State search
Analytical Second Derivatives (SD PROGRAM)
IRC
ADF-BAND: Periodic Systems
TDDFT IN ADF-BAND: Periodic Systems
Solvent Effects
QM/MM
Relativistic Corrections
ZORA
Pauli
Bond Energy Analysis
Time-Dependent DFT: Response Properties
Excitation Energies and Oscillator Strengths
Polarizabilities
Hyperpolarizabilities
Dispersion Coefficients
Raman Scattering
Circular Dichroism (CD)
Optical Rotation (OR), Optical Rotation Dispersion (ORD)
ESR/EPR parameters
G-tensor: Zeeman interaction
A-tensor: Nuclear magnetic dipole hyperfine interaction
Electric Field Gradient, NQCC
NMR Chemical Shifts
NMR spin-spin coupling

 

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