| 2:00:51 PM PST - Wed, Dec 28th 2011 |
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Yes, you could do something similar to this. I don't know what the level of mixing is, but what you can do is the following:
Before your second dft task (where you want to compute the open-shell singlet), add to the input deck:
set mixang 30
You can play with the value to get the state you want.
Also, you may want to look at setting max_ovl in the dft input block to maximize the overlap.
Bert
Quote: Dec 27th 6:09 amI want to get the open shell singlet state of O3 using DFT method but failed. I have searched the internet and got some answer like:
For example, you could generate vectors
with a UHF triplet calculation and read these in to the DFT singlet
calculation with 'odft' enabled and it should strongly bias towards a
symmetry-broken UKS singlet wavefunction
I followed the example. First, I got the triplet vectors. Second I read the triplet vectors and use "odft" and "mult 1". However in the end the wavefunction still come back to the close shell singlet and <S2> = 0.0000.
By using Gaussian package, I can get the open shell state of O3 by using "guess=mix". The open shell state is 0.003a.u. lower in energy than the close shell singlet and <S2>=0.414265.
Is there some method similar to do this? |