Dateien nach "Butadien/p_{0,3}" hochladen

2026-08-27 11:36:41 +02:00
parent 16727eae67
commit 81742972ab
5 changed files with 6295 additions and 0 deletions
@@ -0,0 +1,5 @@
+!PBE D4 DEF2-SVP OPT
+
+%PAL NPROCS 10 END
+
+* xyzfile 0 1 orca.xyz
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+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                             
+                    
+#end                                   #end equiv nucl block
+END                                   #essential end of input
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+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+%PAL NPROCS 10 END
+
+*xyzfile 0 1 orca_opt.xyz
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+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%PAL NPROCS 10 END
+
+%eprnmr
+ Nuclei = all H {ssall}
+end