From NWChem
Viewed 83 times, With a total of 2 Posts
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Just Got Here
Threads 1
Posts 2
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| 2:10:56 AM PDT - Thu, Mar 22nd 2018 |
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Hello!
I am trying to run dplot to generate .cube files, but I keep getting an error which says 'theory not specified' and I do not know how to fix it. Here is the input file I am using, I took the example for charge density from the documentation and then just changed names of files etc, but I still get the error.
start
echo
geometry
load geo-027.xyz
end
basis
H library 6-31G*
B library 6-31G*
C library 6-31G*
Cl library 6-31G*
O library 6-31G*
N library 6-31G*
S library 6-31G*
Br library 6-31G*
end
scf
vectors output geo.movecs
end
dplot
TITLE NAPQI
vectors geo.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output napqi.cube
end
task scf
task dplot
Thanks in advance for any help!
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1472
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| 9:43:50 AM PDT - Thu, Mar 22nd 2018 |
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Please move the task scf line before the dplot input section.
...
scf
vectors output geo.movecs
end
task scf
dplot
TITLE NAPQI
vectors geo.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output napqi.cube
end
task dplot
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Just Got Here
Threads 1
Posts 2
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| 10:18:54 AM PDT - Thu, Mar 22nd 2018 |
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Thank you Edoapra, that seems to be working now. 
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