Plotting orbitals

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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If you want all orbitals, you do not need to set "orbitals view". If you want specific orbitals, the format is:

orbitals view
<integer No_Of_Orbitals>
<integer Orb_No_1 Orb_No_2 ...>

Hence, the first number (in your case "1") specifies the number of orbitals you want, and the next like (which can be separated on one line by a ";") contains the orbitals. I.e. if you want to plot orbitals 7 and 8 you do:

orbitals view
2
7 8

or

orbitals view; 2; 7 8;

Bert



Quote:Alessandro.chiesa Sep 1st 1:46 pm
Dear NWChem users and developers,
I need to print all the orbitals of my molecule in a cube file. What do I have to do?
If I write

orbitals view; 1; 2; 3; 4; ...

it gives me an error; why?
Thank you very much

Alessandro Chiesa

IFF, Institute for advanced simulations
Forschungszentrum Juelich


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