Dplot display of HOMO and LUMO

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Clicked A Few Times
Threads 2
Posts 5
4:46:06 PM PDT - Mon, Oct 7th 2013
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

Forum Vet
Threads 3
Posts 855
5:21:06 PM PDT - Mon, Oct 7th 2013
This is what your input should look like to plot HOMO and LUMO orbitals
More details at
http://www.nwchem-sw.org/index.php/Release62:DPLOT
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
direct
 mult 1
 XC b3lyp
 vectors output Calculation.movecs
 mulliken
end
task dft
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 view
 1
 45
 gaussian
 output lumo.cube
end
task dplot 
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 view
 1
 44
 gaussian
 output humo.cube
end
task dplot

Clicked A Few Times
Threads 2
Posts 5
6:12:38 PM PDT - Fri, Oct 25th 2013
Thanks! I have another problem with the ecce_print. When I open the ecce output, it shows the unoptimized structure, instead of the optimized one. Do you know what happened?

Forum Vet
Threads 3
Posts 855
8:43:56 AM PDT - Mon, Oct 28th 2013
Quote:Bk.ong Oct 25th 5:12 pm
Thanks! I have another problem with the ecce_print. When I open the ecce output, it shows the unoptimized structure, instead of the optimized one. Do you know what happened?

It's hard to tell without having seen the full NWChem output

Clicked A Few Times
Threads 4
Posts 8
8:55:13 AM PST - Wed, Jan 28th 2015
I would like to make a cube file with HOMO / LUMO density that takes into consideration CCSD(T) electron correlation (not just SCF density), is there a way to do it?

I have tried to use a

vectors output filename.movecs

command inside the TCE block, but it doesn't work, is there another way?


Thanks,
Andreas
Edited On 8:57:25 AM PST - Wed, Jan 28th 2015 by Extremis

Forum Vet
Threads 3
Posts 855
12:51:23 PM PST - Wed, Jan 28th 2015
CCSD(T) is a perturbative method that generates just an energy result.

Quote:Extremis Jan 28th 7:55 am
I would like to make a cube file with HOMO / LUMO density that takes into consideration CCSD(T) electron correlation (not just SCF density), is there a way to do it?

I have tried to use a

vectors output filename.movecs

command inside the TCE block, but it doesn't work, is there another way?


Thanks,
Andreas


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