From NWChem
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Gets Around
Threads 15
Posts 52
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| 4:56:37 AM PDT - Sat, May 25th 2013 |
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I ran NEB task with midpoint defined
title "cubane nudged elastic band TS search SVP with CASSCF(2,2)"
scratch_dir /mnt/scratch
geometry noautosym noautoz nocenter
H -1.407657 -1.407657 -1.407657
C -0.779454 -0.779454 -0.779454
H -1.407657 -1.407657 1.407657
C -0.779454 -0.779454 0.779454
H -1.407657 1.407657 -1.407657
C -0.779454 0.779454 -0.779454
H 1.407657 -1.407657 -1.407657
C 0.779454 -0.779454 -0.779454
H -1.407657 1.407657 1.407657
C -0.779454 0.779454 0.779454
H 1.407657 -1.407657 1.407657
C 0.779454 -0.779454 0.779454
H 1.407657 1.407657 -1.407657
C 0.779454 0.779454 -0.779454
H 1.407657 1.407657 1.407657
C 0.779454 0.779454 0.779454
end
geometry midgeom noautosym noautoz nocenter
H -1.378491 -1.376439 -1.673141
C -0.620604 -0.619967 -1.490818
H -1.181144 -1.179502 2.158209
C -0.725374 -0.724645 1.292256
H -1.383769 1.505731 -1.308703
C -0.761552 0.731364 -0.863090
H 1.503543 -1.387461 -1.308712
C 0.730455 -0.763594 -0.863187
H -1.480745 1.409811 1.212953
C -0.830565 0.667849 0.754035
H 1.407537 -1.484345 1.212725
C 0.666865 -0.832551 0.754016
H 1.424352 1.421080 -1.383200
C 0.792917 0.790738 -0.761648
H 1.300556 1.297404 1.499159
C 0.729639 0.727523 0.769183
end
geometry endgeom noautosym noautoz nocenter
H -1.404845 -1.397517 -1.854825
C -0.664811 -0.683844 -1.513223
H -1.404844 -1.397517 1.854823
C -0.664810 -0.683844 1.513221
H -1.346664 1.443074 -1.250923
C -0.776144 0.638288 -0.788395
H 1.404844 -1.397518 -1.854825
C 0.664810 -0.683845 -1.513223
H -1.346664 1.443073 1.250924
C -0.776144 0.638287 0.788395
H 1.404845 -1.397515 1.854826
C 0.664810 -0.683843 1.513222
H 1.346664 1.443074 -1.250923
C 0.776144 0.638287 -0.788395
H 1.346664 1.443073 1.250924
C 0.776144 0.638287 0.788395
end
basis
H library def2-SVP
C library def2-SVP
end
mcscf
active 2
actelec 2
multiplicity 1
vectors atomic
maxiter 1000
end
neb
nbeads 5
maxiter 10
hasmiddle
end
task mcscf neb
After sucessfull computation first bead. I've got error with second.
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
7.28D-10 2.54D-08 2.79D-08 5.90D-08 3.11D-07 5.42D-07 8.67D-07 1.32D-06
1.76D-06 2.81D-06 4.23D-06 5.91D-06
------------------------------------------------------------------------
mcscf:linear dependent AO basis 0
------------------------------------------------------------------------
There is an error in the specified basis set
I think second bead geometry is wrong because when I run this task without midgeomery and set endgeom to midgeom all works fine.
How I can get all beads geometryes between startgeometry and midgeometry to verify my sugestion.
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Edited On 4:59:01 AM PDT - Sat, May 25th 2013 by Vladimir
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Gets Around
Threads 15
Posts 52
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| 9:33:19 AM PDT - Fri, Jun 14th 2013 |
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I run other task with all three geometries are equal and I've found that bead_2 geometry is wrong.
All coordinates in Bohr radius units.
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H -1.496298 -1.496298 -1.496298 0.891779 0.891779 0.891779
2 C -0.828537 -0.828537 -0.828537 1.684386 1.684386 1.684386
3 H -1.496298 -1.496298 1.496298 0.891779 0.891779 -0.891779
4 C -0.828537 -0.828537 0.828537 1.684386 1.684386 -1.684386
5 H -1.496298 1.496298 -1.496298 0.891779 -0.891779 0.891779
6 C -0.828537 0.828537 -0.828537 1.684386 -1.684386 1.684386
7 H 1.496298 -1.496298 -1.496298 -0.891779 0.891779 0.891779
8 C 0.828537 -0.828537 -0.828537 -1.684386 1.684386 1.684386
9 H -1.496298 1.496298 1.496298 0.891779 -0.891779 -0.891779
10 C -0.828537 0.828537 0.828537 1.684386 -1.684386 -1.684386
11 H 1.496298 -1.496298 1.496298 -0.891779 0.891779 -0.891779
12 C 0.828537 -0.828537 0.828537 -1.684386 1.684386 -1.684386
13 H 1.496298 1.496298 -1.496298 -0.891779 -0.891779 0.891779
14 C 0.828537 0.828537 -0.828537 -1.684386 -1.684386 1.684386
15 H 1.496298 1.496298 1.496298 -0.891779 -0.891779 -0.891779
16 C 0.828537 0.828537 0.828537 -1.684386 -1.684386 -1.684386
Input file is
title "cubane nudged elastic band TS search SVP"
geometry noautosym noautoz nocenter
H -1.407657 -1.407657 -1.407657
C -0.779454 -0.779454 -0.779454
H -1.407657 -1.407657 1.407657
C -0.779454 -0.779454 0.779454
H -1.407657 1.407657 -1.407657
C -0.779454 0.779454 -0.779454
H 1.407657 -1.407657 -1.407657
C 0.779454 -0.779454 -0.779454
H -1.407657 1.407657 1.407657
C -0.779454 0.779454 0.779454
H 1.407657 -1.407657 1.407657
C 0.779454 -0.779454 0.779454
H 1.407657 1.407657 -1.407657
C 0.779454 0.779454 -0.779454
H 1.407657 1.407657 1.407657
C 0.779454 0.779454 0.779454
end
geometry midgeom noautosym noautoz nocenter
H -1.407657 -1.407657 -1.407657
C -0.779454 -0.779454 -0.779454
H -1.407657 -1.407657 1.407657
C -0.779454 -0.779454 0.779454
H -1.407657 1.407657 -1.407657
C -0.779454 0.779454 -0.779454
H 1.407657 -1.407657 -1.407657
C 0.779454 -0.779454 -0.779454
H -1.407657 1.407657 1.407657
C -0.779454 0.779454 0.779454
H 1.407657 -1.407657 1.407657
C 0.779454 -0.779454 0.779454
H 1.407657 1.407657 -1.407657
C 0.779454 0.779454 -0.779454
H 1.407657 1.407657 1.407657
C 0.779454 0.779454 0.779454
end
geometry endgeom noautosym noautoz nocenter
H -1.407657 -1.407657 -1.407657
C -0.779454 -0.779454 -0.779454
H -1.407657 -1.407657 1.407657
C -0.779454 -0.779454 0.779454
H -1.407657 1.407657 -1.407657
C -0.779454 0.779454 -0.779454
H 1.407657 -1.407657 -1.407657
C 0.779454 -0.779454 -0.779454
H -1.407657 1.407657 1.407657
C -0.779454 0.779454 0.779454
H 1.407657 -1.407657 1.407657
C 0.779454 -0.779454 0.779454
H 1.407657 1.407657 -1.407657
C 0.779454 0.779454 -0.779454
H 1.407657 1.407657 1.407657
C 0.779454 0.779454 0.779454
end
basis
H library def2-SVP
C library def2-SVP
end
neb
nbeads 9
maxiter 10
hasmiddle
end
task scf neb
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Gets Around
Threads 15
Posts 52
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| 7:50:52 AM PDT - Wed, Jun 19th 2013 |
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By the way.
In http://www.nwchem-sw.org/index.php/Release62:Nudged_Elastic_Band_%28NEB%29_and_Zero_Temper...
second formula [[1]] for Linear interpolation between three geometries is wrong.
When i = nbeads, R[i] <> last geometry.
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Edited On 7:56:37 AM PDT - Wed, Jun 19th 2013 by Vladimir
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