Calculate molecular orbitals and vibrational frequencies.
[Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirical, parameter flow variables, quick form nodes]
Workflow
Quantum Mechanical properties
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KNIME AG, Zurich, Switzerland
Version 4.3.2
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KNIME AG, Zurich, Switzerland
Version 4.3.2
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Schrödinger
Versions 21.1.135, 21.2.102
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