Contents ADF Property Programs
Table of Contents
General introduction
CPL: NMR spin-spin couplings
.. Introduction
.. Running CPL
.. Practical Aspects
.. 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
.. The spin-other-orbit term in the g-tensor
NMR: chemical shift
.. Introduction
.. Bug fix off-diagonal part shielding tensor
.. Input options
DISPER: Dispersion Coefficients
.. Van der Waals dispersion coefficients
FCF: Franck-Condon Factors
.. Introduction
.. Input
.. Result: TAPE61
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
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
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