Icon

QM properties

Quantum Mechanical properties

Calculate molecular orbitals and vibrational frequencies.

[Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirical, parameter flow variables, quick form nodes]

Quantum Mechanical properties:Calculate molecular orbitals and vibrational frequencies.[Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirical, parameter flow variables, quick form nodes]3 moleculesStructure file1 form [configurable] Vibrational frequency energies Molecular Orbital inspection[configurable]Molecular orbitals Molecular Orbital energiesStructure fileTable Creator Molecule Writer(from MAE) LigPrep Semiempirical NDDO Jaguar SinglePoint Energy Vibrationalfrequency Extract Properties Table Viewer Jaguar SinglePoint Energy Extract Properties Run Maestro Properties Table Viewer Molecule Writer(from MAE) Quantum Mechanical properties:Calculate molecular orbitals and vibrational frequencies.[Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirical, parameter flow variables, quick form nodes]3 moleculesStructure file1 form [configurable] Vibrational frequency energies Molecular Orbital inspection[configurable]Molecular orbitals Molecular Orbital energiesStructure fileTable Creator Molecule Writer(from MAE) LigPrep Semiempirical NDDO Jaguar SinglePoint Energy Vibrationalfrequency Extract Properties Table Viewer Jaguar SinglePoint Energy Extract Properties Run Maestro Properties Table Viewer Molecule Writer(from MAE)

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Quantum MechanicsLigPrepJaguarSemi-empiricalParameter Flow VariablesQuick Form Nodes

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!