Contents
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
References
Keywords
Index
Keywords
-- page with Keywords
CLGEPR
EPRGTENSOR
MAGNSUSCEPTIBILITY
NMRCOUPLING [1]
NMRCOUPLING [2]
Index
-- page with Index
A-tensor
C6 coefficient
C8 coefficient
C10 coefficient
CPL Diamagnetic orbital term
CPL Fermi-Contact term
CPL Paramagnetic orbital term
CPL Spin-Dipole term
dispersion coefficients
EPR [1]
EPR [2]
ESR [1]
ESR [2]
g-tensor [1]
g-tensor [2]
GIAO formalism
long range dispersion interaction
magnetizability
NICS [1]
NICS [2]
NMR chemical shift
NMR shielding tensor
NMR spin-spin couplings
NSSCC
nuclear spin-spin coupling constant
nuclear-independent chemical shift [1]
nuclear-independent chemical shift [2]
Q-tensor
reduced spin-spin coupling constant
SICOEP
spin-spin coupling constant
van der Waals
Running CPL
Input file for CPL: TAPE21
Main input switches
NMRCOUPLING subkeys
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