Table of Contents

ADF Property Programs
Table of Contents
General introduction
CPL: NMR spin-spin couplings
Introduction
Theoretical and technical aspects
Further technical aspects and current limitations
Bug fix in case more than 1 perturbing atom and DSO or PSO
Running CPL
Input file for CPL: TAPE21
Main input switches
NMRCOUPLING subkeys
GGA key
Practical Aspects
Minimal input
Restarts
How to avoid the unnecessary computation of many SCF cycles
Computing individual terms in the coupling tensor
Two-bond and more-bond couplings
Principal axis system, the whole coupling tensor
References
EPR g-tensor / NMR chemical shift
Compatibility and features
Comparison to related functionality in the ADF package
Summary of the input options
Input description
NUCLEI
ATOMS
GHOSTS
CALCVIRTDIA
NOPARA
OUTPUT
MixOccupations / NoMixOccupations
EPRGTENSOR
SICOEP
The spin-other-orbit term in the g-tensor
References
NMR: chemical shift
Introduction
Input options
OUT
CALC
U1K
NUC
ATOMS
GHOSTS
ANALYSIS
References
DISPER: Dispersion Coefficients
Van der Waals dispersion coefficients
FCF: Franck-Condon Factors
Introduction
Input
Result: TAPE61
References
Keywords
Index

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