nmr
Contents
Module nmr is used to calculate the NMR chemical sheidings.
General keywords
icg
igiao
iucpbg
thr_ijrad
igatom
itest
isotope
isfx2c
cguit
cgcoord
iprt
Print level
Expert keywords
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