How to get One- and Two-particle density matrices out of non-MCSCF calculations?

From NWChem

Viewed 2296 times, With a total of 2 Posts
Jump to: navigation, search

Just Got Here
Threads 4
Posts 4
Dear NWChem community,

is there a way to print the One- and Two-particle density matrices to the output for DFT calculations, or any other than MCSCF calculations?

Thank you


Forum Vet
Threads 10
Posts 1661
We have not implemented yet the bit of code to compute second-order density-matrix.
Unfortunately, we don't have a specific keyword you can use to print the first-order density matrix.
The print option "intermediate XC matrix" will print the density matrix plus the XC matrix.

  print "intermediate XC matrix"

task dft
Edited On 5:40:22 PM PST - Tue, Nov 4th 2014 by Edoapra

Gets Around
Threads 3
Posts 85
The two-particle density matrix for a one-electron theory is not interesting. One can compute it from the one-particle density matrix.

Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC