Hey All,
I'm new to computational chemistry in general, and NWChem in particular, so I would really appreciate any help/explanation with this error and how to proceed! I've posted the input and excerpts from the output file. I killed the job before it finished because I've been having this problem consistently.
Input:
echo
start molecule
title "imide"
charge 0
geometry units angstroms print xyz autosym noautoz
C 1.599748 0.446301 0.001404
C 0.720226 0.632008 0.007068
C 0.720251 0.631984 0.006908
C 1.599736 0.446351 0.000700
C 1.307492 1.893255 0.005910
C 1.307434 1.893291 0.007268
N 0.000037 2.380608 0.009392
C 2.972337 0.044555 0.003498
C 3.137575 1.305552 0.010945
S 1.616880 2.138796 0.015252
C 2.972340 0.044652 0.002928
C 3.137623 1.305446 0.010823
S 1.616957 2.138743 0.014893
H 3.776811 0.767511 0.000378
H 4.058488 1.871243 0.014193
H 3.776789 0.767634 0.001190
H 4.058556 1.871105 0.014231
O 2.217089 2.714440 0.010880
H 0.000055 3.396828 0.014434
O 2.217004 2.714512 0.011160
end
basis spherical
* library augccPVDZ
end
dft
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.250000 cam_alpha 0.0 cam_beta 1.0
direct
iterations 500
end
task dft energy
Excerpts from output:
"WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E05
Smallest S eigenvalue : 2.26478E06
Largest S eigenvalue : 7.40825E06
!! The overlap matrix has 7 vectors deemed linearly dependent with
eigenvalues:
2.26D06 2.90D06 4.85D06 5.08D06 6.87D06 6.92D06 7.41D06"
"WARNING: error on integrated density = 0.24D03
greater than required accuracy of 0.10D05"
Thank you!
