Dateien nach "Kaffee/theophylline" hochladen

2026-05-04 11:09:38 +02:00
parent 236d20afc1
commit 88f86bb683
5 changed files with 68 additions and 0 deletions
@@ -0,0 +1,12 @@
+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 {12 18 19} end
+2 {15 16 17} end
+end                                   #end equiv nucl block
+END                                   #essential end of input