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##### Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Plotting Coupled Cluster Correlated Densities

« Last post by**jfurness**on

*October 07, 2020, 08:49:44 PM*»

I am interested in studying a 2 electron system, therefore CCSD stands as very useful "basis set exact" energies for me.

I would like to compare the electron densities from other methods to a reference accurate electron density. I am hoping CCSD can provide electron densities as well.

So far I have tried using the "proper" program to generate plots of the electron density along the z axis. This works well for HF and DFT calculations, but when I run the same for CCSD I appear to get the density for the reference Slater determinant, rather than a correlated density. This is apparent as comparing the HF reference density and the CCSD density show they are exactly the same.

I would like to ask if it is possible to plot the correlated density from the CCSD solution?

I admit my knowledge of coupled cluster methods is not well developed, so maybe what I am asking is not meaningful. It seems to me that CCSD solves to find a correlated wavefunction as a combination of the reference ground state with weighted excitations, I would like to plot the electron density of that correlated wavefunction, if possible.

Any advice around this is appreciated.

EDIT:

It occurs to me this might not be the correct place to ask this. Please move the post if it is in the wrong section.

I would like to compare the electron densities from other methods to a reference accurate electron density. I am hoping CCSD can provide electron densities as well.

So far I have tried using the "proper" program to generate plots of the electron density along the z axis. This works well for HF and DFT calculations, but when I run the same for CCSD I appear to get the density for the reference Slater determinant, rather than a correlated density. This is apparent as comparing the HF reference density and the CCSD density show they are exactly the same.

I would like to ask if it is possible to plot the correlated density from the CCSD solution?

I admit my knowledge of coupled cluster methods is not well developed, so maybe what I am asking is not meaningful. It seems to me that CCSD solves to find a correlated wavefunction as a combination of the reference ground state with weighted excitations, I would like to plot the electron density of that correlated wavefunction, if possible.

Any advice around this is appreciated.

EDIT:

It occurs to me this might not be the correct place to ask this. Please move the post if it is in the wrong section.