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NCI - how to study an ion -water cluster? #267

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johnwkeller54 opened this issue Feb 18, 2024 · 2 comments
Open

NCI - how to study an ion -water cluster? #267

johnwkeller54 opened this issue Feb 18, 2024 · 2 comments

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@johnwkeller54
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I started "crest --nci" with an sdf file with a non-zero formal charge on O (OH- ion), but this was ignored and an OH radical-water cluster was obtained. How do you specify, or indeed, can you specify, and ionic state?
@pprcht
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pprcht commented Feb 18, 2024

with --chrg -1

@johnwkeller54
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Philipp Pracht says " with --chrg -1 " parameter. Thanks!

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@pprcht @johnwkeller54