Hi,
I am trying to use Dplot to generate a .cube file, however an error always occurs and no .cube file generate. The error is this:
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -5.66918 5.66918 20
Y -5.66918 5.66918 20
Z -5.66918 5.66918 20
Total number of grid points = 9261
1-st set of MOs : MgMOF-74.movecs
Output is written to : MgCO2.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using all orbitals
The density is computed on the specified grid
** On entry to DGEMM parameter number 10 had an illegal value
My input file is:
start MgMOF-74
title "MgMOF-74"
memory 50000 mb
geometry
O -1.50519 1.63953 -0.24455
O -1.56228 1.49838 -0.41407
C -1.52581 1.51697 -0.28978
C -1.50609 1.40548 -0.19736
O -1.44818 1.54869 -0.00487
C -1.47146 1.42554 -0.05988
C -1.46122 1.3118 0.02108
H -1.43555 1.32399 0.12721
O -1.53979 1.03895 -0.22133
C -1.51651 1.16211 -0.16633
C -1.52675 1.27585 -0.24729
H -1.55242 1.26365 -0.35342
O -1.48278 0.94812 0.01834
O -1.42568 1.08926 0.18786
C -1.46215 1.07068 0.06357
C -1.48188 1.18217 -0.02885
end
basis nosegment
C library 6-31+G*
O library 6-31+G*
Mg library 6-31+G*
H library 6-31+G*
end
scf
uhf
singlet
end
dplot
TITLE MgCO2
vectors MgMOF-74.movecs
LimitXYZ
-3.0 3.0 20
-3.0 3.0 20
-3.0 3.0 20
gaussian
output MgCO2.cube
end
task scf
task dplot
Thank you for your help.
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