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Topic: Density matrix in Gaussian Output  (Read 2806 times)

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Offline Ligander

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Density matrix in Gaussian Output
« on: September 24, 2013, 11:51:08 AM »
 What is the practical meaning of density matrix in Gaussian output.

 Examples of usage?
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Offline curiouscat

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Re: Density matrix in Gaussian Output
« Reply #1 on: September 24, 2013, 11:57:50 AM »
Quote from: Ligander on September 24, 2013, 11:51:08 AM
What is the practical meaning of density matrix in Gaussian output.

 Examples of usage?

electron density I assume.
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Offline Corribus

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Re: Density matrix in Gaussian Output
« Reply #2 on: September 24, 2013, 08:41:13 PM »
Density matrix typically refers to a density of states, and reflects the probability of finding a quantum system in a given state (or, more accurately, since this is a matrix, a mixture or superposition of states) at a given time. These could be electronic states but don't necessarily have to be.

http://en.wikipedia.org/wiki/Density_matrix

Most applications in chemistry are spectroscopy-related.

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