Pyscf — optimization runs

3 optimize runs recorded for pyscf.

Runs

Task

Metric

Direction

Baseline

Best

Δ vs baseline

casscf

Weighted median casscf kernel time (s)

lower

102.444

39.7457

+61.20%

davidson

Weighted median td kernel wall time (s)

lower

128.753

30.0181

+76.69%

diis_scf

Weighted median SCF kernel time (s)

lower

1.22637

0.812246

+33.77%