Dateien nach "Kaffee/xanthine" hochladen

2026-05-04 10:40:56 +02:00
parent 05e15c0c5b
commit d668f14345
5 changed files with 2651 additions and 0 deletions
@@ -0,0 +1,9 @@
+NMRShieldingFile = "orca_nmr"   #property file for shieldings
+NMRCouplingFile  = "orca_sscc"  #property file for couplings
+NMRSpecFreq = 100.00                   #spectrometer freq [MHz] (default 400)
+PrintLevel = 0                        #PrintLevel for debugging info
+NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
+#NMREquiv                             
+                    
+#end                                   #end equiv nucl block
+END                                   #essential end of input