Difference between NBO6 results of Gaussian/orca with Gamess

Difference between NBO6 results of Gaussian/orca with Gamess

Postby david » Thu Jul 02, 2015 2:04 pm

Dear Eric,
I used G09 D1, Orca 3.0.3, and Gamess-US 2014 to calculate and compare E(2) energies. here are inputs and outputs:

G09 input:
-------------------------------
%chk=./
%nprocshared=4
%mem=3000MB
#pbepbe/aug-cc-pvtz pop=(nbo6read,savenbos) density=current

Title Card Required

0 1
N 1.23062 1.45352 -1.00329
C 0.19476 0.65355 -0.5189
C 0.16167 -0.71603 -0.81604
C -0.88905 -1.51369 -0.37041
C -0.86315 1.20089 0.21739
C -1.91545 0.40151 0.65231
C -1.93461 -0.96249 0.36725
H 2.12073 0.97016 -1.02478
H 1.32487 2.32668 -0.50215
H -0.8923 -2.57111 -0.61195
H 0.9611 -1.14702 -1.41048
H -0.8567 2.26188 0.44877
H -2.72154 0.84932 1.22306
H -2.75278 -1.58427 0.70997
O 2.90178 -0.45591 0.77958
H 3.3422 -1.20116 1.2015
H 1.95786 -0.64486 0.87115
---------------------------------------------------------------

Orca input:
--------------------------
! pbe nbo grid5 aug-cc-pvtz extremescf nofinalgrid
%pal nprocs 16 end
%maxcore 3750
*xyz 0 1
N 1.23061970791495 1.45352211692808 -1.00328705710191
C 0.19476123227839 0.65354955596340 -0.51890226363041
C 0.16167227514107 -0.71603305470438 -0.81604036456603
C -0.88904925666609 -1.51368862425013 -0.37040917599790
C -0.86315484362144 1.20088731819355 0.21738880765904
C -1.91544514906233 0.40151108766402 0.65231465224359
C -1.93461138962085 -0.96248701890239 0.36724696972558
H 2.12072661824747 0.97016203332666 -1.02477970033835
H 1.32486748569662 2.32668037686981 -0.50215113851013
H -0.89229985720158 -2.57110630755242 -0.61194764323058
H 0.96109504690302 -1.14701811272222 -1.41047985967812
H -0.85670139695070 2.26188320549985 0.44877477902037
H -2.72153542085587 0.84932430816282 1.22305853752908
H -2.75277596764795 -1.58427267018994 0.70996953081748
O 2.90178232609080 -0.45591381421667 0.77958161348786
H 3.34219746821994 -1.20116114298673 1.20150046858014
H 1.95786112113452 -0.64485925708332 0.87115184399029
*
------------------------------------------

Gamess input:
------------------------
$CONTRL SCFTYP=RHF RUNTYP=energy EXETYP=RUN DFTTYP=PBE MAXIT=600 MULT=1
icharg=0 ISPHER=1 NOSYM=1 icut=20 itol=40 aimpac=.true. qmttol=8.0e-7 $END
$SYSTEM TIMLIM=525600 MWORDS=250 MEMDDI=0 PARALL=.TRUE. $END
$trans cuttrf=1.0e-20 $end
$BASIS GBASIS=ACCT $END
$DFT thresh=1.0e-15 $END
$SCF DIRSCF=.TRUE. fdiff=.false. $END
$nbo plot $END
$del
neda end
$end
$DATA
Title
C1
N 7.0 1.25091 1.15350 -0.23505
C 6.0 0.02696 0.51301 -0.09859
C 6.0 -0.06325 -0.89260 -0.15177
C 6.0 -1.30097 -1.52831 -0.07546
C 6.0 -1.16621 1.25040 0.03694
C 6.0 -2.39820 0.60445 0.11209
C 6.0 -2.48096 -0.78995 0.05598
H 1.0 2.08872 0.61409 -0.02107
H 1.0 1.29221 2.11059 0.09738
H 1.0 -1.34168 -2.61815 -0.11865
H 1.0 0.85014 -1.48149 -0.25903
H 1.0 -1.11961 2.34121 0.07705
H 1.0 -3.30633 1.20064 0.21661
H 1.0 -3.44657 -1.29165 0.11395
O 8.0 3.95376 -0.29062 0.20924
H 1.0 4.36625 -0.60114 -0.61259
H 1.0 4.16484 -0.97300 0.86596
-----------------------------------------------------------

Here are some part of E(2) outputs (orca from .47 file and stand alone gennbo file)

G09 output:
============================================================================
from unit 1 to unit 2
9. LP ( 1) N 1 48. BD*( 1) O 15- H 16 0.12 0.65 0.008
13. BD ( 1) N 1- H 8 48. BD*( 1) O 15- H 16 0.15 0.95 0.011
19. BD ( 2) C 3- C 4 49. BD*( 1) O 15- H 17 0.58 0.60 0.017

from unit 2 to unit 1
10. LP ( 1) O 15 32. BD*( 1) N 1- H 8 0.21 0.93 0.012
11. LP ( 2) O 15 32. BD*( 1) N 1- H 8 0.43 0.68 0.015
11. LP ( 2) O 15 38. BD*( 2) C 3- C 4 0.16 0.30 0.006
29. BD ( 1) O 15- H 16 97. RY ( 7) C 2 0.12 1.73 0.013
29. BD ( 1) O 15- H 16 334. RY ( 1) H 8 0.12 1.60 0.013
29. BD ( 1) O 15- H 16 335. RY ( 2) H 8 0.14 1.96 0.015
30. BD ( 1) O 15- H 17 36. BD*( 2) C 2- C 5 0.22 0.68 0.011
30. BD ( 1) O 15- H 17 38. BD*( 2) C 3- C 4 0.39 0.68 0.015
30. BD ( 1) O 15- H 17 92. RY ( 2) C 2 0.06 2.16 0.010
30. BD ( 1) O 15- H 17 97. RY ( 7) C 2 0.12 1.74 0.013
30. BD ( 1) O 15- H 17 139. RY ( 8) C 3 0.06 2.71 0.011
====================================================================================

Orca output:
=======================================================================
from unit 1 to unit 2
9. LP ( 1) N 1 48. BD*( 1) O 15- H 16 0.12 0.66 0.008
13. BD ( 1) N 1- H 8 48. BD*( 1) O 15- H 16 0.15 0.95 0.011
19. BD ( 2) C 3- C 4 49. BD*( 1) O 15- H 17 0.98 0.60 0.022

from unit 2 to unit 1
10. LP ( 1) O 15 32. BD*( 1) N 1- H 8 0.21 0.93 0.013
11. LP ( 2) O 15 32. BD*( 1) N 1- H 8 0.43 0.67 0.015
11. LP ( 2) O 15 38. BD*( 2) C 3- C 4 0.17 0.30 0.006
29. BD ( 1) O 15- H 16 97. RY ( 7) C 2 0.10 1.93 0.012
29. BD ( 1) O 15- H 16 334. RY ( 1) H 8 0.11 1.61 0.012
29. BD ( 1) O 15- H 16 335. RY ( 2) H 8 0.16 1.83 0.015
30. BD ( 1) O 15- H 17 36. BD*( 2) C 2- C 5 0.25 0.68 0.012
30. BD ( 1) O 15- H 17 38. BD*( 2) C 3- C 4 0.34 0.68 0.014
30. BD ( 1) O 15- H 17 91. RY ( 1) C 2 0.12 2.03 0.014
30. BD ( 1) O 15- H 17 97. RY ( 7) C 2 0.10 1.93 0.013
30. BD ( 1) O 15- H 17 136. RY ( 5) C 3 0.08 2.65 0.013
=========================================================================

Gamess output:
===========================================
from unit 1 to unit 2
14. BD ( 1) N 1- H 8 49. BD*( 1) O 15- H 17 0.09 0.90 0.008
14. BD ( 1) N 1- H 8 558. RY ( 1) O 15 0.22 2.11 0.019

from unit 2 to unit 1
11. LP ( 1) O 15 33. BD*( 1) N 1- H 8 0.10 0.79 0.008
11. LP ( 1) O 15 396. RY ( 5) H 8 0.18 2.13 0.017
12. LP ( 2) O 15 33. BD*( 1) N 1- H 8 4.68 0.88 0.057
12. LP ( 2) O 15 54. RY ( 5) N 1 0.11 1.80 0.012
12. LP ( 2) O 15 59. RY (10) N 1 0.06 1.81 0.009
12. LP ( 2) O 15 393. RY ( 2) H 8 1.22 1.67 0.040
12. LP ( 2) O 15 394. RY ( 3) H 8 0.48 1.82 0.026
12. LP ( 2) O 15 395. RY ( 4) H 8 0.08 2.60 0.013
12. LP ( 2) O 15 402. RY (11) H 8 0.06 2.77 0.012
29. BD ( 1) O 15- H 16 392. RY ( 1) H 8 0.28 1.43 0.018
29. BD ( 1) O 15- H 16 395. RY ( 4) H 8 0.09 2.80 0.014
30. BD ( 1) O 15- H 17 392. RY ( 1) H 8 0.26 1.43 0.017
30. BD ( 1) O 15- H 17 393. RY ( 2) H 8 0.21 1.87 0.018
30. BD ( 1) O 15- H 17 395. RY ( 4) H 8 0.07 2.80 0.012
========================================================================

As you see, the output of G09 and Orca are very similar but very different from Gamess.

Any idea?
david
 
Posts: 15
Joined: Mon Feb 02, 2015 10:04 pm

Re: Difference between NBO6 results of Gaussian/orca with Ga

Postby ericg » Thu Jul 02, 2015 2:25 pm

It's not clear to me why the GAMESS results differ from those of G09 and Orca. However, I see that the coordinates for the GAMESS input differ from those of the other inputs. Could this be the origin?

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am

Re: Difference between NBO6 results of Gaussian/orca with Ga

Postby david » Fri Jul 03, 2015 8:28 am

Dear Eric
Yes, you are right. I checked the outputs of optimization runs. The NBO6 input structures of ORCA and G09 belong to the MP2 optimization, but for the GAMESS it is for PBE.
I reoptimized the ORCA structure with PBE and got near to the GAMESS NBO6 results:
==========================================
from unit 1 to unit 2
14. BD ( 1) N 1- H 8 48. BD*( 1) O 15- H 16 0.07 0.92 0.007
14. BD ( 1) N 1- H 8 49. BD*( 1) O 15- H 17 0.07 0.92 0.007

from unit 2 to unit 1
11. LP ( 1) O 15 33. BD*( 1) N 1- H 8 0.13 0.80 0.009
11. LP ( 1) O 15 335. RY ( 2) H 8 0.06 1.43 0.008
11. LP ( 1) O 15 338. RY ( 5) H 8 0.07 2.23 0.011
12. LP ( 2) O 15 33. BD*( 1) N 1- H 8 4.44 0.90 0.056
12. LP ( 2) O 15 39. BD*( 1) C 3- H 11 0.06 0.88 0.006
12. LP ( 2) O 15 335. RY ( 2) H 8 0.92 1.53 0.033
12. LP ( 2) O 15 336. RY ( 3) H 8 0.50 1.93 0.028
12. LP ( 2) O 15 338. RY ( 5) H 8 0.10 2.33 0.013
29. BD ( 1) O 15- H 16 334. RY ( 1) H 8 0.23 1.38 0.016
29. BD ( 1) O 15- H 16 335. RY ( 2) H 8 0.06 1.72 0.009
29. BD ( 1) O 15- H 16 337. RY ( 4) H 8 0.13 2.97 0.017
30. BD ( 1) O 15- H 17 334. RY ( 1) H 8 0.22 1.38 0.016
30. BD ( 1) O 15- H 17 335. RY ( 2) H 8 0.22 1.72 0.017
30. BD ( 1) O 15- H 17 336. RY ( 3) H 8 0.05 2.12 0.009
=========================================================================


Thank you
david
 
Posts: 15
Joined: Mon Feb 02, 2015 10:04 pm


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