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Revision 1 as of 2021-12-11 11:36:28

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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. fullvxc_nmr
      12. cphfdiis
      13. cphftype
      14. b_cphf
      15. cphfstep
      16. if_ti
      17. if_iao
      18. esptype
      19. lmotype
      20. tailmode
      21. statmode
      22. vexmode
      23. uncouple
      24. suncouple
      25. lmoccuttol
      26. nactive
      27. nmrfrag
      28. thr_fock
      29. thrspho
      30. thrpomo
      31. thrfij
      32. del_per
      33. lmotail
      34. thr_iapair
      35. thr_sij
      36. rabm
      37. shellcut
      38. iamode
      39. ijmode
      40. fullaospace
      41. upden

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

upden