Example: NBO analysis: NMR chemical shift¶
Example shows an NBO analysis of an NMR shielding calculation for CH4 .
Some keywords are necessary because of the NBO analysis afterwards. A higher integration accuracy in the core region is used (subkey ACCSPH of the key INTEGRATION). First the scalar relativistic calculation is performed and the scalar relativistic localized orbitals are made. Next the spin-orbit coupled ADF calculation is done, and a calculation of NMR shielding constants is performed with an analysis in scalar relativistic localized orbitals.
$ADFBIN/adf << eor
ATOMS
C 0.0000 0.0000 0.0000
H 0.6316 0.6316 0.6316
H 0.6316 -0.6316 -0.6316
H -0.6316 0.6316 -0.6316
H -0.6316 -0.6316 0.6316
END
save TAPE15
FULLFOCK
AOMAT2FILE
BASIS
type DZP
core None
END
BeckeGrid
Quality good
End
relativistic scalar zora
eor
$ADFBIN/adfnbo << eor
write
spherical
fock
TESTJOB
end input
eor
rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
$ADFBIN/gennbo6 FILE47
$ADFBIN/adfnbo << eor
copy
spherical
fock
end input
eor
rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
rm TAPE15 TAPE21 logfile
$ADFBIN/adf << eor
ATOMS
C 0.0000 0.0000 0.0000
H 0.6316 0.6316 0.6316
H 0.6316 -0.6316 -0.6316
H -0.6316 0.6316 -0.6316
H -0.6316 -0.6316 0.6316
END
BASIS
type DZP
core None
END
SYMMETRY nosym
BeckeGrid
Quality good
End
relativistic spinorbit zora
end input
eor
rm TAPE15 TAPE10 logfile SINFO IINFO
$ADFBIN/nmr << eor
nmr
atoms 2 1
u1k best
out iso tens
end
analysis
print 0.01
canonical
nbo
components
end
end input
eor