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From chemical codes to CML
ADF
nmr
dirac
adf
quild.module
logfile
statistics
quild.iteration
process.info
input.file
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ADF
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ADF
ΒΆ
nmr
program.header
nuclear.coordinates
nucleus
dirac
program.header
adf
program.header
model.parameters
parameters
fragment.files
solvation
adf.runtype
geometry
symmetry
adf.build
adf.technical
adf.computation
scf
geometry.cycle
adf.results
orbital.energies.spin.zora
orbital.energies.zora
orbital.energies
orbital.energies.spin
fit.test
mulliken
multipole
atomic.charges
atomic.charges.spin
spin.density
atomic.charges
atomic.charges.spin
spin.density
quadrupole.moment
s2
bonding.energy
sfo.population
molecular.orbitals
molecular.orbitals
excitation.energy
adf.frequencyanalysis
masses
zeropoint
vibrations
intensities
thermochemistry
quild.module
program.header
quild.coord
logfile
statistics
timing
quild.iteration
quild.iteration.coord
process.info
input.file
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