Jaguar Charges

Calculate charges by fitting Electrostatic Potential Charges (ESP) to atom centers.

Backend implementation

Options

Include log file

Include the Jaguar log file as a column in the output table

Include output

Include the Jaguar output as a column in the output table

Theory

Hartree-Fock, Density Functional (default)

Basis set

lacvp** (default), user-defined

Solvent Model

Only PBF (Poisson-Boltzmann solver) is supported.

Solvent

Select the available solvent from a list: water, cyclohexane, carbon_tet, benzene, chlorobenzenedichloroethane, nitrobenzene, dmso, tetrahydrofuran, chloroform, dichloromethane, dimethylformamide.

Molecular charge

Molecular charge of the input structure(s); note that this setting is applied to all rows in the input table. This option can either be auto: Automatically determine the formal charge of every input structure. or an integer value: set the charge of the molecule explicitly to value

Spin multiplicity

Spin multiplicity of the input structure(s); note that this setting is applied to all rows in the input table

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Workflows

• ESPKNIME Hub
• ESP 1KNIME Hub
• ESP 1-2KNIME Hub

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