Table of Contents
ADF Property ProgramsGeneral introduction
CPL: NMR spin-spin couplings
Introduction
Theoretical and technical aspects
Further technical aspects and current limitations
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
GHOSTS
CALCVIRTDIA
NOPARA
OUTPUT
MixOccupations / NoMixOccupations
MAGNETIC SUSCEPTIBILITY
EPRGTENSOR
SICOEP
SD: analytical 2nd derivatives
Introduction
Input options for second derivatives program
CALC
OPTIONS
MAX_CPKS_ITERATIONS
CHECK_CPKS_FROM_ITERATION
U1_ACCURACY
SAVE_FINAL_U1_TO_FILE
IO_U1_TO_FILE
DEBUG
NMR: chemical shift
Introduction
Off-diagonal part shielding tensor not always calculated correctly
Input options
OUT
CALC
U1K
NUC
ANALYSIS
MAXMEMORYUSAGE
DISPER: Dispersion Coefficients
Introduction
References
