18 lines
695 B
Plaintext
18 lines
695 B
Plaintext
NMRShieldingFile = "orca_nmr" #property file for shieldings
|
|
NMRCouplingFile = "orca_sscc" #property file for couplings
|
|
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
|
|
PrintLevel = 0 #PrintLevel for debugging info
|
|
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
|
|
NMRREF[1] 31.11 #31.77
|
|
NMRREF[6] 179.73 #188.10
|
|
NMREquiv
|
|
1 {0 5} end
|
|
2 {1 4} end
|
|
3 {2 3} end
|
|
4 {6 13} end
|
|
5 {7 12} end
|
|
6 {8 11} end
|
|
7 {9 10} end
|
|
end #end equiv nucl block
|
|
END #essential end of input
|