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Optimal Displacement Increment for Numerical Frequencies (SFP)
by
Skinn, Brian
Published 2016
“
...
glitches
where the magnitude of a dot
product
might exceed unity. Where modes were found to be out...
”
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Skinn, Brian
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Analytical Hessian
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Normal Modes
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Numerical Hessian
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ORCA
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Vibrational Frequencies
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