From NWChem
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| 11:17:07 AM PST - Wed, Nov 14th 2012 |
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Hello. I'm trying to get NWChem 6.0 to reproduce some G09 results so
that I can use some features of NWChem that don't exist on G09 (namely
nudged elastic band) and am
running into some issues.
When I include the line
grid lebedev 90 14 ssf euler
in the input file, I can can get good agreement with G09 (0.004 eV) on
the total energy using PBE. However, when I use m06-2X, I get very
different results for the total energy (54 Hartrees lower in NWChem)
and the geometry that it's relaxing to is very odd (the bond lengths
of all atoms are much larger). It seems that I am calling for m06-2x
properly ( xc xm06-2x cm06-2x), as it's properly specified in the
output file
XC Information
--------------
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000 non-local
But it also includes the line:
cm06-2x uses PW91LDA as defaults.These defaults cannot be changed
above. I don't know if this is correct or not, but perhaps this
indicates the origin of the issue.
I've attached the input file and output file below. Thanks for any
insight into what's going on here and how to get proper m06-2x
results.
Adam
start
scratch_dir /mnt/lustre_scratch_2012/pelze1aCMICH9
echo
memory 1200 mb
geometry bridge1 noautoz noautosym units angstroms
C -1.269808 0.784902 -1.932051
C -2.62542 0.489323 -2.090349
C -3.291588 -0.22736 -1.114172
C -2.604401 -0.65443 0.037477
C -1.261942 -0.35329 0.194067
C -0.586074 0.370308 -0.798368
H -0.750592 1.343133 -2.702751
H -0.724218 -0.672298 1.078888
O -4.610106 -0.518672 -1.259002
O -3.376948 -1.347046 0.916929
C -2.76287 -1.809241 2.11268
H -3.536266 -2.337048 2.664224
H -1.94063 -2.491621 1.884016
H -2.394065 -0.968454 2.705452
H -4.900412 -1.010022 -0.478869
C 0.877029 0.659564 -0.627351
C 3.685554 0.606039 -0.387715
C 5.073129 0.508699 -0.268154
C 2.947666 -0.531954 -0.71439
C 5.726983 -0.698946 -0.470821
H 5.639971 1.396804 -0.013435
C 3.600436 -1.751878 -0.921283
C 4.978637 -1.831026 -0.799637
H 6.803933 -0.762214 -0.375785
H 5.473009 -2.78182 -0.962085
O 1.594321 -0.555607 -0.85702
H -3.172949 0.80934 -2.968799
H 3.205102 1.561539 -0.22685
H 1.087862 1.012898 0.387837
H 3.006689 -2.621801 -1.176405
H 1.20427 1.421195 -1.341739
end
BASIS "ao basis" spherical PRINT
H library 6-311++G**
C library 6-311++G**
O library 6-311++G**
END
driver
maxiter 1000
end
set geometry bridge1
charge 0
property
nbofile
end
dft
mult 1
xc xm06-2x cm06-2x
grid xfine
- convergence damp 95 ncydp 600
vectors input atomic output CS_singlet.movecs
convergence energy 1.000000E-07
convergence density 1.000000E-05
convergence gradient 1E-05
iterations 1600
mulliken
end
task dft optimize
- task dft property
______
I'm not sure how to attach the full output file as on the list-serve, but here is the geometry after five optimization steps. You will see that it is indeed very strange.
--------
Step 5
--------
Geometry "geometry" -> "bridge1"
--------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.52251588 1.38924494 -1.71773538
2 C 6.0000 -3.04535544 1.03402489 -1.96525149
3 C 6.0000 -3.79905369 0.22636978 -0.83028863
4 C 6.0000 -3.02805455 -0.30600565 0.54448526
5 C 6.0000 -1.51720012 0.03215947 0.85997062
6 C 6.0000 -0.94412141 1.02800021 -0.26886746
7 H 1.0000 -0.75530924 2.04148024 -2.58560511
8 H 1.0000 -0.74234131 -0.34691887 1.89395730
9 O 8.0000 -5.36548871 -0.16212587 -0.90283064
10 O 8.0000 -4.01972372 -1.10845730 1.51869590
11 C 6.0000 -3.05197476 -1.53691917 2.86399246
12 H 1.0000 -3.99546604 -2.14550941 3.46852296
13 H 1.0000 -2.05387530 -2.24196059 2.35892594
14 H 1.0000 -2.60090108 -0.39448789 3.35516578
15 H 1.0000 -5.44219033 -0.71242023 0.09910977
16 C 6.0000 0.62404803 1.31674605 -0.09946475
17 C 6.0000 3.40686357 1.22948228 0.12730032
18 C 6.0000 4.99921540 1.12357963 0.26764245
19 C 6.0000 2.67177416 -0.20729126 -0.27667005
20 C 6.0000 5.74865423 -0.28996436 0.02893383
21 H 1.0000 5.64196706 2.21489604 0.57512181
22 C 6.0000 3.36027785 -1.61851010 -0.51070624
23 C 6.0000 4.93477155 -1.66474885 -0.35976522
24 H 1.0000 7.03513727 -0.36162716 0.14266787
25 H 1.0000 5.48573620 -2.80959551 -0.56132056
26 O 8.0000 1.11718864 -0.31008067 -0.46710013
27 H 1.0000 -3.73778650 1.40992221 -2.98488063
28 H 1.0000 2.80849014 2.37489588 0.31529663
29 H 1.0000 0.94902010 1.55660438 1.15648684
30 H 1.0000 2.50467796 -2.57392023 -0.81245292
31 H 1.0000 1.09952147 2.09238246 -1.05205279
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