I have recently begun using NWChem, for various reasons, after using Gaussian and Orca for some time. For completeness, I've been trying to optimize structures that have previously converged in Orca and/or Gaussian, but I just cannot get them to converge in NWChem at the same level of theory. An example of an input file is as follows:
echo
start molecule
title “title”
charge 1
geometry units angstroms print xyz
Fe 0.04271300 -0.52407900 -0.66212000
P -0.63614400 1.74142500 -0.80217100
P 2.32995600 -0.53473000 -0.44441600
P -1.99499800 -1.45633700 -0.20573700
N 0.08413500 -0.73254000 -2.56212000
C -0.94651400 -2.03398500 1.15938000
C 2.91169500 -2.26346500 0.01373300
H 2.03402600 -2.68644100 0.52539800
C 0.06906000 -1.13058000 1.58947900
C 2.69140300 0.62294800 0.91881100
C -1.66960300 2.12399100 -2.32578900
H -0.96643500 2.00323900 -3.16904800
C -1.19241100 1.27695200 1.70257700
C 1.75411800 2.04757700 2.62599300
H 0.89167800 2.42495300 3.18327300
C -2.38035200 -2.99612400 -1.20029300
H -3.14069700 -3.56793600 -0.63839400
B 0.11881300 0.45956800 1.33874900
C 0.98000400 -1.62159300 2.56607500
H 1.77410700 -0.96604800 2.92742600
C 0.84447500 -2.87771200 3.13822200
H 1.52567900 -3.18903900 3.93150800
C 3.97456400 1.07234700 1.25555100
H 4.85304000 0.67708100 0.74433500
C -0.17425100 -3.73862500 2.70903300
H -0.29273400 -4.72219800 3.16501600
C 4.14349600 2.02311600 2.26386100
H 5.14424300 2.37383300 2.51810100
C 3.02960800 2.51708400 2.94314500
H 3.15791200 3.26218700 3.72958100
C 3.31977900 -0.09967300 -1.95861600
H 3.01580100 -0.90374800 -2.65040100
C -1.85720000 1.31145500 2.93455300
H -1.46919600 0.73710500 3.78120300
C -1.72024300 2.02419300 0.63365300
C 0.62674600 3.16081500 -0.76802600
H 1.54853300 2.64374600 -0.45937200
C -3.61816700 -0.89158000 0.57354000
H -3.47434800 0.18267500 0.75823900
C -2.88319400 2.78608500 0.77757600
H -3.29200600 3.36700600 -0.04921900
C -3.03341200 2.05201600 3.08226000
H -3.55882900 2.05620300 4.03862100
C -2.95152800 -2.63048100 -2.57181100
H -3.23238700 -3.54378800 -3.11360400
H -2.18963500 -2.12183100 -3.18027900
H -3.83746900 -1.98840700 -2.53738800
C -3.54534200 2.78432400 2.00847400
H -4.46406500 3.35933000 2.12978100
C -1.13997900 -3.86445700 -1.41787400
H -1.40231800 -4.71654800 -2.06061500
H -0.71085600 -4.27471500 -0.49882800
H -0.34519700 -3.30855600 -1.93463600
C -2.22104300 3.56218200 -2.36847000
H -2.04918600 4.02331800 -3.34941100
H -1.78820800 4.23187900 -1.61723700
H -3.30648000 3.56165800 -2.20550900
C 2.85350900 1.22063600 -2.54571200
H 3.30581700 1.39294800 -3.53257500
H 3.13620600 2.06894800 -1.90566200
H 1.76153700 1.24310600 -2.66253500
C -1.04237500 -3.32637800 1.70902500
H -1.83621200 -3.99843700 1.37706700
C 0.90377200 3.83691000 -2.11338500
H 1.87869400 4.34229300 -2.06836500
H 0.16305500 4.60961700 -2.34845600
H 0.94458900 3.14993100 -2.96726600
C -2.81561400 1.13386400 -2.49406200
H -3.40151600 1.37053000 -3.39349000
H -3.49977500 1.19930300 -1.63388400
H -2.48872500 0.08864600 -2.57271300
C 3.15119300 -3.12031300 -1.22668100
H 3.25974500 -4.17226100 -0.92838600
H 4.07279500 -2.84467100 -1.75741700
H 2.32068200 -3.06004800 -1.94414000
C 0.32087200 4.21305100 0.29347700
H 1.15702400 4.92402900 0.35736600
H 0.17512000 3.78078500 1.29017000
H -0.58347600 4.79165500 0.05425900
C 4.07564700 -2.31129200 0.99524000
H 4.26651300 -3.35322100 1.28988900
H 3.87309500 -1.74132400 1.91162700
H 5.01053500 -1.92459500 0.56686300
C -4.82963500 -1.07048000 -0.33434200
H -5.71805200 -0.66966200 0.17272100
H -5.03497200 -2.12939900 -0.54599300
H -4.74355000 -0.54498600 -1.29268000
C 4.84035400 -0.12647600 -1.83487500
H 5.29085800 -0.10834700 -2.83737900
H 5.22481600 -1.01872000 -1.32701300
H 5.21841200 0.75750900 -1.30586000
C -3.86026400 -1.57662100 1.91493400
H -4.79115200 -1.19285800 2.35579900
H -3.05281100 -1.39079000 2.63345200
H -3.97838600 -2.66576900 1.80876800
C 1.54941400 1.09282500 1.61815900
N 0.68929900 -1.60449200 -3.25077100
H 0.53399200 -1.45305000 -4.25802300
H -0.44217000 -0.02927500 -3.10910100
end
basis spherical
iron library def2-TZVP
carbon library def2-SVP
nitrogen library def2-SVP
boron library def2-SVP
phosphorus library def2-SVP
hydrogen library def2-SVP
end
dft
iterations 100
xc m06-l
mult 2
end
task dft optimize
I have tried raising the number of iterations, but regardless of the number of iterations I get one of two error messages:
1)
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
125: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
2)
geom_hnd_get_data: dimension mismatch 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
48: task dft optimize
These could be two separate issues, but I invariably get one of these errors on any of the 5 or so previously converged geometries I've tried. Its very confusing to me--just to reiterate, I'm using a successfully optimized geometry from Orca and/or Gaussian, and I am using the exact same basis sets and functional.
Any tips or insight would be greatly appreciated.
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