Problem with NEDA Analysis for the open-shell system

Problem with NEDA Analysis for the open-shell system

Postby vvv900 » Mon Jan 18, 2016 7:11 pm

Hi NBO Gurus,

I try to do NEDA analysis for a system Fe (C5H5)2 - ferrocenium cation using NBO 6 and Gamess.

Code: Select all
 $CONTRL SCFTYP=UHF DFTTYP=B3LYPV1R RUNTYP=ENERGY ICHARG=1 MULT=2 NOSYM=1 $END
 $SYSTEM MEMORY=3600000 $END
 $NBO NOBOND $END
 $DEL
   ALPHA NEDA (1) (2,3,4,5,6,12,13,14,15,16) (7,8,9,10,11,17,18,19,20,21)  END
   BETA  NEDA (1) (2,3,4,5,6,12,13,14,15,16) (7,8,9,10,11,17,18,19,20,21)  END
 $END
 $DATA
Ferrocenium cation b3lyp/6-31g(d)


I use NOBOND because otherwise NBO defines different number of fragments for the alpha and beta electrons.

When it comes to the NEDA analysis it attributes -4 and +4 to the C5H5 rings.

Code: Select all
 Natural Energy Decomposition Analysis (Summary):

                                                            Component
                    Energy(wfn)        Energy(wfn)          (kcal/mol)
 ------------------------------------------------------------------------------
 C10H10Fe(+)       0.0000000(scf) -1635.2748003(loc)      CT =*********
                                                          ES = -1799.12
                                                         POL =  -280.60
                                                          XC =  6049.44
 1. Fe(+)      -1262.5446687(def)     0.0000000(cp)  DEF(SE) =*********(  -9.43)
 2. C5H5(-4)    -189.7282808(def)     0.0000000(cp)  DEF(SE) =*********(  71.35)
 3. C5H5(+4)    -189.3280101(def)     0.0000000(cp)  DEF(SE) =*********(  58.48)
                                                              ---------
                                                           E =     0.00



Is there any way to force NBO to use a partition of a type F(+3) , C5H5(-), C5H5 (-)?

Thanks
vvv900
 
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