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location: nmr

nmr

Contents

  1. nmr
    1. General keywords
      1. icg
      2. igiao
      3. iucpbg
      4. thr_ijrad
      5. igatom
      6. itest
      7. isotope
      8. isfx2c
      9. cguit
      10. cgcoord
      11. iprt
    2. Expert keywords
      1. fullvxc_nmr
      2. cphfdiis
      3. cphftype
      4. b_cphf
      5. cphfstep
      6. if_ti
      7. if_iao
      8. esptype
      9. lmotype
      10. tailmode
      11. statmode
      12. vexmode
      13. uncouple
      14. suncouple
      15. lmoccuttol
      16. nactive
      17. nmrfrag
      18. thr_fock
      19. thrspho
      20. thrpomo
      21. thrfij
      22. del_per
      23. lmotail
      24. thr_iapair
      25. thr_sij
      26. rabm
      27. shellcut
      28. iamode
      29. ijmode
      30. fullaospace
      31. upden

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