Plotting orbitals
Clicked A Few Times
6:46:58 AM PDT - Thu, Sep 1st 2011
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

Forum Vet
4:15:20 PM PDT - Fri, Sep 2nd 2011
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

Clicked A Few Times
6:41:40 PM PST - Sun, Dec 2nd 2012
I want to visualize the orbitals using molden from the cube file generated from directive DPLOT. The example input file at http://nwchemgit.github.io/index.php/DPLOT#Charge_Density does not give any result unlike g09 analogue. Is there any other keyword I should use to generate the orbitals which I can visualize further use to calculate Density plots? Thanks in advance.

Forum Vet
10:37:07 AM PST - Tue, Dec 4th 2012
The example you refer to is the total electron density (sum of all orbitals). You can use the "orbitals" keyword to specify specific orbitals.

Make sure the calculation done with NWChem is the same as with G09, i.e. bond length is the same (double check units), both are calculating the total electron density, similar grid distribution (so similar isosurfaces can be generated), etc. [

Bert


QUOTE=Himadride Dec 3rd 1:41 am]I want to visualize the orbitals using molden from the cube file generated from directive DPLOT. The example input file at http://nwchemgit.github.io/index.php/DPLOT#Charge_Density does not give any result unlike g09 analogue. Is there any other keyword I should use to generate the orbitals which I can visualize further use to calculate Density plots? Thanks in advance.

Clicked A Few Times
2:29:56 PM PST - Tue, Dec 4th 2012
Thank you so much for your reply. I can print the orbitals with "ORBITALS; <NO. OF ORBITALS> ; <ORBITAL 1 2 ....>. But I can not visualize them in molden when I generate the cube file through directive "gaussian" and output "mo.cube". Also my system has 900 orbitals. Can you please suggest how can I print all of them without putting like 1 2 3 ...900 in the input and further visualize them. Thanks in advance.

Forum Vet
11:14:57 AM PST - Wed, Dec 5th 2012
As stated before, if you do not set the "orbitals keyword" it will do the total density, i.e. all occupied orbitals.

Bert


Quote:Himadride Dec 4th 9:29 pm
Thank you so much for your reply. I can print the orbitals with "ORBITALS; <NO. OF ORBITALS> ; <ORBITAL 1 2 ....>. But I can not visualize them in molden when I generate the cube file through directive "gaussian" and output "mo.cube". Also my system has 900 orbitals. Can you please suggest how can I print all of them without putting like 1 2 3 ...900 in the input and further visualize them. Thanks in advance.


Forum >> NWChem's corner >> NWChem functionality