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

Click here for full thread
Just Got Here
10:34:24 AM PST - Fri, Feb 7th 2020
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