From NWChem
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| 4:46:06 PM PDT - Mon, Oct 7th 2013 |
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I have similar problems trying to visualize the MO. I'm only interested in the HOMO and LUMO using Gaussian cube file and view with ECCE. I'm not sure which orbital should I list in the "orbitals density". Furthermore, the cube file that was generated only show the charge density, not the HOMO and LUMO view. Below is my input file:
Title "Calculation"
Start Calculation
echo
charge 0
geometry autosym units angstrom
C -2.05329 1.37998 0.0348500
C -3.36029 0.863980 0.0358500
C -3.59129 -0.518020 0.0168500
C -2.52329 -1.43302 -0.00515000
C -1.23029 -0.924020 -0.00715000
C -1.00229 0.463980 0.0118500
C 0.456710 0.631980 0.00385000
C 0.993710 -0.668020 -0.0201500
N -0.0282900 -1.57602 -0.0271500
C 1.27371 1.76298 0.0148500
C 2.66271 1.55798 0.00185000
C 3.20171 0.262980 -0.0231500
C 2.36871 -0.870020 -0.0341500
H 0.0807100 -2.52602 -0.0421500
H -1.86229 2.46498 0.0498500
H -4.21629 1.55998 0.0538500
H -4.62829 -0.896020 0.0188500
H -2.70029 -2.52102 -0.0211500
H 0.841710 2.77598 0.0338500
H 3.33871 2.42898 0.00985000
H 4.29671 0.129980 -0.0331500
H 2.78871 -1.88902 -0.0531500
end
ecce_print ecce.out
basis "ao basis" cartesian print
H library "6-31G"
C library "6-31G"
N library "6-31G"
END
dft
mult 1
XC b3lyp
mulliken
end
scf
vectors output Calculation.movecs
end
dplot
TITLE Calculation
vectors Calculation.movecs
LimitXYZ
-6.0 6.0 20
-6.0 6.0 20
-6.0 6.0 20
spin total
orbitals density
10
30 31 32 33 34 35 36 37 38 39
gaussian
output lumo.cube
end
driver
default
end
task dft energy
task dplot
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