Dateien nach "TMS" hochladen

2026-06-11 12:13:26 +02:00 · 2026-06-11 12:13:26 +02:00 · c48716c589
commit c48716c589
parent 0ac361bece
1 changed files with 12 additions and 0 deletions
--- a/TMS/orca.nmrspec
+++ b/TMS/orca.nmrspec
@ -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] 0                     
+NMRREF[6] 0
+NMREquiv                             
+1  {1 5 9 13} end   
+2  {2 3 4 6 7 8 10 11 12 14 15 16} end
+end                                   #end equiv nucl block
+END                                   #essential end of input