NWchem: optimization problem
- From: "ELAMBALASSERY, JAYASREE"
<jayaeg..at..berkeley.edu>
- Subject: NWchem: optimization problem
- Date: Mon, 06 Dec 2004 09:07:35 -0800
Dear all,
I tried an optimization job of simple molecule (allyl fluoride) using
NWChem 4.5. It reproduced
the energy and geometry which I got from Gaussian calculations. I ran
the above job in DATASTAR at
San Diego (SDSC IBM DataStar Power4). Now I tried running another job
but it converges to a point
far away from the minimum and gives me more than 70 imaginary
frequency. When I tried with tight
convergence, it converged to another point with 28 imaginary
frequencies. The input is attached
below. Can you pls tell me where I went wrong? Gaussian optimized
geometry is taken as the input
in this case. Thank you very much
Jayasree
******************input***********************
scratch_dir /scratch
permanent_dir .
restart 14cot
title "14cot"
geometry units angstroms autosym
C 1.22985 -1.06641 0.68744
H 1.69955 -1.7696 1.37073
C 1.37469 0.24475 0.93719
H 1.96198 0.55484 1.79803
C 0.55145 -1.65633 -0.46926
C -0.75312 -1.40745 -0.71867
H -1.25431 -1.89237 -1.5518
C 0.85554 1.31703 0.12136
C -0.44029 1.52588 -0.16094
H -0.69626 2.39261 -0.7653
C -1.57038 0.73206 0.32788
C -1.66695 -0.58888 0.05984
H -2.53628 -1.15259 0.38683
H 1.59529 2.02231 -0.2494
C 1.42464 -2.59451 -1.34568
C -2.63907 1.52066 1.1321
C 0.73672 -3.02544 -2.66467
H 1.40752 -3.63935 -3.27799
H 0.44955 -2.15745 -3.26953
H -0.15884 -3.62886 -2.47703
C -3.39844 2.48878 0.19959
H -2.74376 3.26394 -0.21267
H -4.20243 3.00506 0.73744
H -3.85363 1.95249 -0.64122
C 1.76236 -3.88525 -0.56889
H 2.32203 -4.58846 -1.19697
H 0.8515 -4.39417 -0.23257
H 2.38021 -3.68676 0.31332
C 2.74101 -1.8895 -1.74832
H 3.33964 -2.52087 -2.41564
H 3.37038 -1.66322 -0.88039
H 2.54052 -0.94848 -2.27392
C -3.69901 0.61424 1.8056
H -3.23345 -0.11726 2.47634
H -4.2995 0.07297 1.06546
H -4.39935 1.20555 2.40801
C -1.97253 2.33284 2.26704
H -1.29743 3.10466 1.88085
H -1.39406 1.68103 2.93223
H -2.72321 2.84787 2.8782
end
basis
C Library 6-31++G*
H Library 6-31++G*
end
scf
rhf
singlet
end
driver
maxiter 200
tight
end
task scf optimize
task scf freq
******
Elambalassery G. Jayasree
Prof Streitwieser group
University of California
Berkeley-94720
Ph (510) 642-0796.