652. N/EDA in GAMESS. 4. Running NEDA

Posts 1, 2 and 3.

For this you will need to have linked gamess and nbo.

Here's an example input that works:

andy@carbon:~$ less fast/gamess/mgme_tzvp/Mg_tzvp_opt_neda_2.inp
!   File created by the GAMESS Input Deck Generator Plugin for Avogadro
 $CONTRL SCFTYP=RHF RUNTYP=energy DFTTYP=PBE0 ICHARG=1 MULT=1 NOSYM=1 $END
! $PCM SOLVNT=NEPTANE $END
! $PCMCAV RADII=SUAHF $END
! $SCF DIRSCF=.TRUE. $END
 $BASIS EXTFIL=.TRUE. GBASIS=DEF2SVP $END
 $system mwords=2000 memddi=500 $end
 $INTGRL NOPK=1 $END
 $NBO MOLUNIT <1>  >
 <2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23> $END
 $DEL NEDA END $END
 $DATA 
Title
C1
Mg    12.0     3.14572     1.02487     1.29474
N     7.0     4.95329     0.37304     1.62652
N     7.0     3.11530     2.89665     1.82263
C     6.0     5.44265    -0.98008     1.41792
C     6.0     5.80308     1.30078     2.07039
C     6.0     1.96130     3.78017     1.78886
C     6.0     4.28661     3.37927     2.23846
C     6.0     5.48149     2.64462     2.33178
H     1.0     6.31935     3.22840     2.68338
C     6.0     4.36331     4.81950     2.64988
H     1.0     5.37500     5.09552     2.93515
H     1.0     3.70056     5.01438     3.49762
H     1.0     4.03950     5.47541     1.83769
C     6.0     7.22682     0.90313     2.32491
H     1.0     7.68811     0.50750     1.41630
H     1.0     7.27827     0.11050     3.07627
H     1.0     7.81805     1.74612     2.67254
H     1.0     5.81529    -1.43220     2.34182
H     1.0     4.63475    -1.61377     1.04987
H     1.0     6.24793    -1.02060     0.67837
H     1.0     1.72108     4.18678     2.77556
H     1.0     2.10316     4.62224     1.10460
H     1.0     1.08587     3.22835     1.44552
 $END

And here's the output:

Natural Energy Decomposition Analysis (Summary):

                                                            Component
                    Energy(wfn)        Energy(wfn)          (kcal/mol)
 ------------------------------------------------------------------------------
 C7H13N2Mg(+)   -583.0832392(scf)  -582.9738665(loc)      CT =  -68.632
                                                          ES = -394.694
                                                         POL = -353.983
                                                          XC =  -29.974
 1. Mg(+2)      -199.0566873(def)  -199.0582918(cp)  DEF(SE) =    1.007(  0.400)
 2. C7H13N2(-)  -382.6763191(def)  -383.3176043(cp)  DEF(SE) =  402.412(176.794)
                                                              ---------
                                                           E = -443.864


 Electrical (ES+POL+SE) :   -571.483
   Charge Transfer (CT) :    -68.632
       Core (XC+DEF-SE) :    196.251
                        ------------
  Total Interaction (E) :   -443.864

 ..... done with NBO analysis .....

A couple of things to note:
* It runs with PCM, but the results seem nonsensical, in addition to it finding a lot more fragments than without PCM (the latter thing can be amended with NAO)

* If I use DEF2TZVP with PBE0 and DIRSCF=.TRUE. It'll get stuck during the NBO run at

437. RY ( 5) H 23                      0.00000        0.00000       0.00000

 NEXT STEP:  Perform one SCF cycle to evaluate the energy of the new density
             matrix constructed from the deleted NBO Fock matrix.

 ------------------------------------------------------------------------------

          --------------------------
              R-PBE0 SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  2.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  0.00E+00 (SWOFF IN $DFT)

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10

                                                                                   NONZERO     BLOCKS
 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED

It's not consuming any CPU at this point (nor is nbo). I'm running w/o DIRSCF now, but it's very slow, and requires ca 30 Gb of scratch space even for a small molecule like this one.

*  MOLUNIT <1> >
<2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23>

is not necessary for this run. You can simply use NBO $END instead.