Missing } in input file not detected
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lratcliff commented
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
}