Dateien nach "Butadien/Butadien" hochladen

2026-08-27 11:29:45 +02:00
parent c6dce716a6
commit 2b8693938b
5 changed files with 8631 additions and 0 deletions
@@ -0,0 +1,11 @@
 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
@@ -0,0 +1,9 @@
 ! PBE pcJ-3 autoaux tightscf  
 *xyzfile 0 1 orca_opt.xyz
 %PAL NPROCS 10 END
 %eprnmr
 Nuclei = all H {ssall}
 end