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
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
References
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
MAGNETIC SUSCEPTIBILITY
EPRGTENSOR
SICOEP
The spin-other-orbit term in the g-tensor
NMR: chemical shift
Introduction
Bug fix off-diagonal part shielding tensor
Input options
OUT
CALC
U1K
NUC
ATOMS
GHOSTS
ANALYSIS
DISPER: Dispersion Coefficients
Van der Waals dispersion coefficients
FCF: Franck-Condon Factors
Introduction
Input
Result: TAPE61
References
Keywords
Index

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