14 lines
618 B
Plaintext
14 lines
618 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] 31.77
|
|
NMRREF[6] 188.10
|
|
NMREquiv
|
|
1 {15 16 17} end
|
|
2 {18 19 20} end
|
|
3 {21 22 23} end
|
|
end #end equiv nucl block
|
|
END #essential end of input
|