Crashes: linearly dependent basis set

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Clicked A Few Times
Threads 9
Posts 26
Hi,

I have an error when I try to calculate a simple graphene file. Thought it might be basis set fault but I change to smaller basis set it still have this error:

!! The overlap matrix has 169 vectors deemed linearly dependent with
   eigenvalues:

then it crashes. I have no idea why it crashes. Appreciate anyone can help

my simulation input file is :

start graphitic_N_hydroxyl
title "Hydroxyl"

memory 5000 mb
geometry print
C                  8.06160000   -5.98170000    0.00000000
C 9.20630000 -6.64270000 0.00000000
C 9.20630000 -7.98100000 0.00000000
C 8.06160000 -8.64200000 0.00000000
C 6.91680000 -7.98100000 0.00000000
C 6.91680000 -6.64270000 0.00000000
C 5.75600000 -5.98170000 0.00000000
C 5.75600000 -4.64350000 0.00000000
C 6.91680000 -3.98240000 0.00000000
C 8.06160000 -4.64350000 0.00000000
C 9.20630000 -3.98240000 0.00000000
C 10.36720000 -4.64350000 0.00000000
C 10.36720000 -5.98170000 0.00000000
C 11.51190000 -6.64270000 0.00000000
C 11.51190000 -7.98100000 0.00000000
C 10.36720000 -8.64200000 0.00000000
C 10.36720000 -9.96410000 0.00000000
C 9.20630000 -10.64130000 0.00000000
C 6.91680000 -10.64130000 0.00000000
C 5.75600000 -9.96410000 0.00000000
C 5.75600000 -8.64200000 0.00000000
C 4.61120000 -7.98100000 0.00000000
C 4.61120000 -6.64270000 0.00000000
C 3.45040000 -5.98170000 0.00000000
C 3.45040000 -4.64350000 0.00000000
C 4.61120000 -3.98240000 0.00000000
C 4.61120000 -2.66030000 0.00000000
C 5.75600000 -1.98310000 0.00000000
C 6.91680000 -2.66030000 0.00000000
C 8.06160000 -1.98310000 0.00000000
C 9.20630000 -2.66030000 0.00000000
C 10.36720000 -1.98310000 0.00000000
C 11.51190000 -2.66030000 0.00000000
C 11.51190000 -3.98240000 0.00000000
C 12.67280000 -4.64350000 0.00000000
C 12.67280000 -5.98170000 0.00000000
C 13.81760000 -6.64270000 0.00000000
C 13.81760000 -7.98100000 0.00000000
C 12.67280000 -8.64200000 0.00000000
C 12.67280000 -9.96410000 0.00000000
C 11.51190000 -10.64130000 0.00000000
C 11.51190000 -11.96340000 0.00000000
C 10.36720000 -12.62440000 0.00000000
C 9.20630000 -11.96340000 0.00000000
C 8.06160000 -12.62440000 0.00000000
C 6.91680000 -11.96340000 0.00000000
C 5.75600000 -12.62440000 0.00000000
C 4.61120000 -11.96340000 0.00000000
C 4.61120000 -10.64130000 0.00000000
C 3.45040000 -9.96410000 0.00000000
C 3.45040000 -8.64200000 0.00000000
C 2.30560000 -7.98100000 0.00000000
C 2.30560000 -6.64270000 0.00000000
C 1.14470000 -5.98170000 0.00000000
C 1.14470000 -4.64350000 0.00000000
C 2.30560000 -3.98240000 0.00000000
C 2.30560000 -2.66030000 0.00000000
C 3.45040000 -1.98310000 0.00000000
C 3.45040000 -0.66100000 0.00000000
C 4.61120000 0.00000000 0.00000000
C 5.75600000 -0.66100000 0.00000000
C 6.91680000 0.00000000 0.00000000
C 8.06160000 -0.66100000 0.00000000
C 9.20630000 0.00000000 0.00000000
C 10.36720000 -0.66100000 0.00000000
C 11.51190000 0.00000000 0.00000000
C 12.67280000 -0.66100000 0.00000000
C 12.67280000 -1.98310000 0.00000000
C 13.81760000 -2.66030000 0.00000000
C 13.81760000 -3.98240000 0.00000000
C 14.97840000 -4.64350000 0.00000000
C 14.97840000 -5.98170000 0.00000000
C 16.12320000 -6.64270000 0.00000000
C 16.12320000 -7.98100000 0.00000000
C 14.97840000 -8.64200000 0.00000000
C 14.97840000 -9.96410000 0.00000000
C 13.81760000 -10.64130000 0.00000000
C 13.81760000 -11.96340000 0.00000000
C 12.67280000 -12.62440000 0.00000000
C 12.67280000 -13.96270000 0.00000000
C 11.51190000 -14.62370000 0.00000000
C 10.36720000 -13.96270000 0.00000000
C 9.20630000 -14.62370000 0.00000000
C 8.06160000 -13.96270000 0.00000000
C 6.91680000 -14.62370000 0.00000000
C 5.75600000 -13.96270000 0.00000000
C 4.61120000 -14.62370000 0.00000000
C 3.45040000 -13.96270000 0.00000000
C 3.45040000 -12.62440000 0.00000000
C 2.30560000 -11.96340000 0.00000000
C 2.30560000 -10.64130000 0.00000000
C 1.14470000 -9.96410000 0.00000000
C 1.14470000 -8.64200000 0.00000000
C 0.00000000 -7.98100000 0.00000000
C 0.00000000 -6.64270000 0.00000000
H 0.21964286 -4.10575536 0.00000000
H 1.37613561 -2.13020950 0.00000000
H 2.52535040 -0.12324241 0.00000000
H 4.61440425 1.06999520 0.00000000
H 6.92000425 1.06999520 0.00000000
H 9.20305569 1.06999508 0.00000000
H 11.50865569 1.06999508 0.00000000
H 13.59783965 -0.12322527 0.00000000
H 14.74706439 -2.13020950 0.00000000
H 15.90346710 -4.10577250 0.00000000
H 17.04985584 -6.10771500 0.00000000
H 17.04985584 -8.51598500 0.00000000
H 15.90625352 -10.49700510 0.00000000
H 14.74425584 -12.49838500 0.00000000
H 13.59783965 -14.50047473 0.00000000
H 11.50865569 -15.69369508 0.00000000
H 9.20305569 -15.69369508 0.00000000
H 6.92000425 -15.69369520 0.00000000
H 4.61440425 -15.69369520 0.00000000
H 2.52535040 -14.50045759 0.00000000
H 1.37894416 -12.49838500 0.00000000
H 0.21685647 -10.49702249 0.00000000
H -0.92666596 -8.51596747 0.00000000
H -0.92666596 -6.10773253 0.00000000
N 8.06160000 -9.96410000 0.00000000
O 11.51092929 -3.98403181 -1.42999874
H 12.18515655 -3.38104702 -1.75159936

end

basis
 * library 6-31+G*
end

scf
uhf
singlet
end

esp
recalculate
radius 1 0.120
radius 6 0.170
radius 7 0.170
radius 8 0.152
end

task scf
task esp



Also an extra question, is ESP in NWChem using CHELPG method? Thank you.

Best regards,

Ben

Forum Vet
Threads 10
Posts 1631
I would change the basis set kind from cartesian (default) to spherical, i.e.
basis spherical
 * library 6-31+G*
end

Clicked A Few Times
Threads 9
Posts 26
Hi Vet,

I changed it to spherical, however the problem still persist. What other option can I do?

thanks


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