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location: nmr

nmr

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

upden

nmr (last edited 2021-12-11 11:37:22 by bsuo)