Is it a way to request PSI4 to calculate the density-matrix overlap?
Please see equation (9) in https://doi.org/10.1063/1.4986081
Thank you!
Is it a way to request PSI4 to calculate the density-matrix overlap?
Please see equation (9) in https://doi.org/10.1063/1.4986081
Thank you!
Not directly. The SNS-MP2 plugin code can be found here:
All quantities should be found inside.
It looks like the equation reduces to Tr(Ga*S*Gb*S)
where S
is the overlap matrix and Ga
and Gb
are the AO density matrices, so the metric should be really simple to calculate.