| 9:02:09 AM PDT - Tue, Oct 14th 2014 |
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I'm plotting the 5 orbitals of the water molecule, and noticed that the vectors in mp2nos seem to be re-numbered relative to their HF cousins.
The excellent graphic at [1] shows the energy order for the 5 MOs of water as 2 s-type orbitals followed by 3 p-shape orbitals oriented in the x (O-H direction), z (dipole direction), and y - in increasing order. If I do an mp2 calculation and plot orbital number 3 using the movecs file, I get an orbital in the x-direction as expected. If I plot orbital number 3 using the mp2nos file, I get something in the y-direction (which was supposed to be the HOMO).
I think it would be helpful to have an explanation of the right way to use mp2nos on the Properties page.
--David M. Rogers Oct 14th 8:59 am Local Time
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