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Describe the bug
When task bsse is used in combination with numerical gradients, geometries made of just bqs are generated, causing the code to crash
Attach log files
dft_inpana: negative no. of electrons ? 0
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current input line :
30: task dft gradient numerical
To Reproduce
The following input triggers this behavior
start
geometry
H -0.182900 0.000562 -0.0000
H -0.953867 0.411879 0.0000
He 1.591015 0.039709 0.0000
end
basis
* library def2-svp
bqH library H def2-svp
bqHe library He def2-svp
end
bsse
mon first 1 2
mon second 3
end
dft
print geometry
end
task dft gradient numerical
Describe the bug
When task bsse is used in combination with numerical gradients, geometries made of just bqs are generated, causing the code to crash
Attach log files
To Reproduce
The following input triggers this behavior
Additional context
See forum entry https://groups.google.com/g/nwchem-forum/c/EdJePm2sWuY/m/EVoeLR__AwAJ
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