-esp.cube and -esp.cube eld.cube files

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Just Got Here
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dear all,

I used the

property
  esp 
end

keyword and I got an -esp.cube file as well as an -esp.cube_eld.cube file.

Does the -esp.cube file contain the electrostatic potential? What are the contents of the other cube file?

Forum Vet
Threads 10
Posts 1651
Christos,
Could you post the complete input files?
The files you are reporting require the input keyword "electrondensity" to be specified

Just Got Here
Threads 2
Posts 4
Thank you for your note. Here you go, I am using NWChem 6.6,
############# FREQUENCY

freq
        animate
end

############# TASKS

set "ao basis" large

dft
        vectors output nnk-diazonium-ion-1-04-009-5-04-007.movecs
end

task dft

task dft freq

############# PROPERTY

property
        vectors nnk-diazonium-ion-1-04-009-5-04-007.movecs
        nbofile
        esp
        grid pad 4.0 ngrid 100 output nnk-diazonium-ion-1-04-009-5-04-007-esp.cube
        aimfile
end

############# TASKS

task dft property

############# DPLOT

dplot
        vectors nnk-diazonium-ion-1-04-009-5-04-007.movecs
        LimitXYZ
        -10 10 100
        -10 10 100
        -10 10 100
        spin total
        gaussian
        output nnk-diazonium-ion-1-04-009-5-04-007-chargedensity.cube
end

############# TASKS

task dplot

############# DPLOT
dplot
        vectors nnk-diazonium-ion-1-04-009-5-04-007.movecs
        LimitXYZ
        -10 10 100
        -10 10 100
        -10 10 100
        spin total
        gaussian
        output nnk-diazonium-ion-1-04-009-5-04-007-spindensity.cube
end

############# TASKS

task dplot

############# DPLOT

dplot
        vectors nnk-diazonium-ion-1-04-009-5-04-007.movecs
        LimitXYZ
        -10 10 100
        -10 10 100
        -10 10 100
        spin total
        orbitals view; 1; 46;
        gaussian
        output nnk-diazonium-ion-1-04-009-5-04-007-homo.cube
end

############# TASKS

task dplot

############# DPLOT

dplot
        vectors nnk-diazonium-ion-1-04-009-5-04-007.movecs
        LimitXYZ
        -10 10 100
        -10 10 100
        -10 10 100
        spin total
        orbitals view; 1; 47;
        gaussian
        output nnk-diazonium-ion-1-04-009-5-04-007-lumo.cube
end

############# TASKS

task dplot

############# RAMAN

raman
        normal
        lorentzian
end

############# TASKS

#task dft raman
Edited On 10:40:45 AM PST - Fri, Feb 7th 2020 by Edoapra

Just Got Here
Threads 2
Posts 4
I apologize, during copying and pasting the # comment sign became 1.

Forum Vet
Threads 10
Posts 1651
This input does not seem to generate any -esp.cube_eld.cube file.
As I mentioned in an earlier posting, you need the keyword "electrondensity" to generate the file *eld*cube


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