Gaqussian, density cube files and exchange integrals

In summary: Your name]In summary, Gaussian allows for the creation of a cube file of the density of a single molecular orbital by using the "pop=full" keyword and also allows for the printing of exchange integrals between individual MOs by using the "pop=full" keyword and specifying the "iop(3/33=1)" option. Further assistance can be provided upon request.
  • #1
Lika
1
0
Dear all,

I need some help with Gaussian. I would like to know if it is possible to make cube file of the density of the single molecular orbital in Gaussian (not just overall or alpha and beta spin density) and if it is possible, wuold you be so kind to tell me how to do that?
And also, is it possible to print exchange integrals between individual MOs (not only overall exchange integral) in the output? I tried to find the answers, but I haven't succeeded.

Thanks in advance,
Greetings!
Lika
 
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  • #2


Dear Lika,

Thank you for reaching out for help with Gaussian. It is indeed possible to create a cube file of the density of a single molecular orbital in Gaussian. To do this, you will need to use the "pop=full" keyword in your input file. This will generate a full population analysis, including the molecular orbital contributions to the density.

To print exchange integrals between individual MOs, you can use the "pop=full" keyword and also specify the "iop(3/33=1)" option in your input file. This will print the exchange integrals between all occupied orbitals.

I hope this helps. If you have any further questions or need additional assistance, please don't hesitate to ask.
 

1. What is Gaqussian?

Gaqussian is a computer program used in computational chemistry to calculate molecular properties and perform quantum mechanical calculations.

2. What is a density cube file?

A density cube file is a file that stores information about the electron density distribution in a molecule, which is calculated by Gaqussian using quantum mechanical methods.

3. How are exchange integrals calculated?

Exchange integrals are calculated by Gaqussian using the Density Functional Theory (DFT) method, which takes into account the electron density and the exchange-correlation energy between electrons.

4. What information can be obtained from a density cube file?

A density cube file can provide information about the electron density, electron charge distribution, and molecular orbitals, which are important for understanding the electronic structure and properties of a molecule.

5. Can Gaqussian be used for any type of molecule?

Yes, Gaqussian is a versatile program that can be used for various types of molecules, including organic compounds, inorganic compounds, and biomolecules.

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