When running a DFT calculation with a missing } following the DFT block, MRChem runs without giving an error message, but leads to wrong results (presumably due to ignoring the functional definition).
Example incorrect input:
world_prec = 1.0e-3
world_unit = angstrom
Molecule {
$coords
C 0.00000 0.00000 0.00000
H 0.00000 0.00000 1.08900
H 1.02672 0.00000 -0.36300
H -0.51336 -0.88916 -0.36300
H -0.51336 0.88916 -0.36300
$end
}
When running a DFT calculation with a missing } following the DFT block, MRChem runs without giving an error message, but leads to wrong results (presumably due to ignoring the functional definition).
Example incorrect input:
world_prec = 1.0e-3 world_unit = angstrom Molecule { $coords C 0.00000 0.00000 0.00000 H 0.00000 0.00000 1.08900 H 1.02672 0.00000 -0.36300 H -0.51336 -0.88916 -0.36300 H -0.51336 0.88916 -0.36300 $end }
WaveFunction { method = DFT }
DFT { $functionals PBE $end
SCF { localize = true }