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Missing } in input file not detected #482

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lratcliff opened this issue Apr 25, 2024 · 0 comments
Open

Missing } in input file not detected #482

lratcliff opened this issue Apr 25, 2024 · 0 comments

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@lratcliff
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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
}

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