iOpenShell » Electronic Structure and Quantum Chemistry » Density cube file for single MO in Gaussian

Density cube file for single MO in Gaussian

Moderators: kadir, krylov, piotr.

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Author Post
Member
Registered: Dec 2011
Posts: 1
Dear all,

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
Member
Registered: Jul 2012
Posts: 3
Location: Dallas
what is this... I did not understand

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iOpenShell » Electronic Structure and Quantum Chemistry » Density cube file for single MO in Gaussian