Crashes: linearly dependent basis set

Clicked A Few Times

8:19:18 AM PDT - Mon, Jun 1st 2015

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:

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

10:59:21 PM PDT - Mon, Jun 1st 2015
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

10:10:08 AM PDT - Tue, Jun 2nd 2015
Hi Vet, I changed it to spherical, however the problem still persist. What other option can I do? thanks

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