nmr
Contents
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nmr
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General keywords
- icg
- igiao
- iucpbg
- thr_ijrad
- igatom
- itest
- isotope
- isfx2c
- cguit
- cgcoord
- fullvxc_nmr
- cphfdiis
- cphftype
- b_cphf
- cphfstep
- if_ti
- if_iao
- esptype
- lmotype
- tailmode
- statmode
- vexmode
- uncouple
- suncouple
- lmoccuttol
- nactive
- nmrfrag
- thr_fock
- thrspho
- thrpomo
- thrfij
- del_per
- lmotail
- thr_iapair
- thr_sij
- rabm
- shellcut
- iamode
- ijmode
- fullaospace
- upden
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General keywords
Module nmr is used to calculate the NMR chemical sheidings.
General keywords
icg
igiao
iucpbg
thr_ijrad
igatom
itest
isotope
isfx2c
cguit
cgcoord
fullvxc_nmr
cphfdiis
cphftype
b_cphf
cphfstep
if_ti
if_iao
esptype
lmotype
tailmode
statmode
vexmode
uncouple
suncouple
lmoccuttol
nactive
nmrfrag
thr_fock
thrspho
thrpomo
thrfij
del_per
lmotail
thr_iapair
thr_sij
rabm
shellcut
iamode
ijmode
fullaospace