From NWChem
Viewed 410 times, With a total of 1 Posts
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| 12:27:55 AM PST - Tue, Nov 8th 2011 |
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Hello,
I want to calculate spin-spin coupling and it works with the spinspin keyword in the property section. However, if I specify the atom pairs to use, e.g. spinspin 1 3 4, to calclulate only certain coupling constants, it constantly crashes saying: ngai_ddot_patch:ngai_dot_patch:g_b indices out of range :: -996
sample input:
geometry
symmetry c1
C -0.00000 0.00000 0.00000
C 0.00000 1.52903 0.00000
H -1.01818 -0.39435 0.00322
H 0.51073 -0.39466 0.88063
H 0.50637 -0.39522 -0.88284
H -0.51442 1.92344 0.87863
H -0.50458 1.92372 -0.88415
H 1.01777 1.92418 0.00586
end
dft
odft
xc ssb-d
direct
iterations 200
grid xfine
end
basis spherical
* library cc-pvtz
end
property
spinspin 1 3 4
end
task dft property
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 572
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| 9:52:32 AM PST - Tue, Nov 8th 2011 |
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Hi,
This is a known bug in NWChem 6.0, which has been fixed in the development version (which is available on our web site).
Bert
Quote: Nov 8th 7:27 amHello,
I want to calculate spin-spin coupling and it works with the spinspin keyword in the property section. However, if I specify the atom pairs to use, e.g. spinspin 1 3 4, to calclulate only certain coupling constants, it constantly crashes saying: ngai_ddot_patch:ngai_dot_patch:g_b indices out of range :: -996
sample input:
geometry
symmetry c1
C -0.00000 0.00000 0.00000
C 0.00000 1.52903 0.00000
H -1.01818 -0.39435 0.00322
H 0.51073 -0.39466 0.88063
H 0.50637 -0.39522 -0.88284
H -0.51442 1.92344 0.87863
H -0.50458 1.92372 -0.88415
H 1.01777 1.92418 0.00586
end
dft
odft
xc ssb-d
direct
iterations 200
grid xfine
end
basis spherical
* library cc-pvtz
end
property
spinspin 1 3 4
end
task dft property |
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