Hello Psi4,
I have been looking into separating the pure DFT gradients from the D3BJ ones when doing a DFT+D3BJ
type of calculation. Since by default, Psi4 prints the total DFT gradient in the output, I added a print 2
option, which produces the following block in the output (water molecule, input file at the bottom). Does the -New Matrix
gradient corresponds to the D3BJ contribution?
-Nuclear Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000000 -6.336322099982 0.000000000000
2 -3.448189570284 3.168161049991 0.000000000000
3 3.448189570284 3.168161049991 0.000000000000
-Core Hamiltonian Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000160115 12.737735589129 0.000000000001
2 4.092406412677 -6.368867633716 0.000000000002
3 -4.092406572792 -6.368867955413 -0.000000000003
-Overlap Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000000011174 -0.295078004165 -0.000000000000
2 0.153305204487 0.147538988769 -0.000000000000
3 -0.153305193312 0.147539015396 0.000000000000
-Coulomb Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000000168165 -7.904292166484 -0.000000000001
2 -1.494681166562 3.952145917090 -0.000000000002
3 1.494681334728 3.952146249393 0.000000000003
-Exchange Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000003308 0.159890000972 0.000000000000
2 0.026222382135 -0.079944997243 0.000000000000
3 -0.026222385443 -0.079945003729 -0.000000000000
-Exchange,LR Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000009225 0.173102081587 0.000000000000
2 -0.012825039710 -0.086551030917 0.000000000000
3 0.012825030484 -0.086551050670 -0.000000000000
-XC Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000007258 0.596457152410 0.000000000000
2 0.147060333410 -0.298231449131 0.000000000000
3 -0.147060340668 -0.298231460464 -0.000000000000
-New Matrix:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000000 0.000000347250 0.000000000000
2 -0.000019266865 -0.000000173625 0.000000000000
3 0.000019266865 -0.000000173625 0.000000000000
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000567 -0.868507099283 0.000000000000
2 -0.536720710712 0.434250671219 -0.000000000000
3 0.536720710146 0.434250670879 0.000000000000
Psi4 version: 1.8 (from conda)
Psi4 input:
molecule lig {
0 1
O 0.0 0.5 0.0
H 0.5 0.0 0.0
H -0.5 0.0 0.0
no_reorient
symmetry c1
}
set basis aug-cc-pvtz
set print 2
grad, wfn = gradient('wb97m-d3bj', return_wfn=True)