Dear Psi4 Developers,
I wonder if there is a way of printing the coulomb and exchange contributions, separated in the output.
For example, when running H2O in PBE0:
“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”
memory 12 GB
molecule {
0 1
O -0.000000 0.408202 0.000000
H 0.758885 -0.204101 0.000000
H -0.758885 -0.204102 0.000000
}
set {
basis def2-tzvpp
scf_type direct
dft_spherical_points 590
dft_radial_points 99
reference rks
}
energy(‘pbe0’)
“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”
I get the following output:
“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”
@RKS Final Energy: -76.38019618474107
=> Energetics <=
Nuclear Repulsion Energy = 9.0316883847315790
One-Electron Energy = -122.8113319975106634
Two-Electron Energy = 44.4133537832893808
DFT Exchange-Correlation Energy = -7.0139063552513710
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -76.3801961847410666
“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”“”
I wonder if there is a way of printing the individual contributions from the coulomb and exchange parts.
Thank you,
Manuel Diaz-Tinoco