Jaguar Keyword Index By Section
Click on a section in the Jaguar input file to see the associated keywords.
See Jaguar Alphabetical Keyword Index for an alphabetical list of keywords.
See Jaguar Keyword Index by Topic for keywords organized by topic.
|
Section |
Description |
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Specify reaction coordinate at transition state for IRC calculations. |
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Sets general control keywords, including those describing the calculation performed, the grids, dealiasing functions, and cutoff parameters used, the electrostatic, geometry, and solvation properties calculated and the parameters used, and the output generated. |
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| Specify custom density functionals | |
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Sets LMP2 pairs for local local MP2 calculations and delocalization of LMP2 pairs. |
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Sets keywords for relativistic Hamiltonians. |
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Sets atom-specific properties, including atomic masses (for isotopes), van der Waals radii for PBF solvation calculations, and basis functions for individual atoms. |
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Allows input of initial nuclear Hessian. |
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Allows input of initial wave function. |
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Specification of the basis set for the initial guess in the guess section. |
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Adds independent point charges. |
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Adds electric field or fields. |
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Grid points for calculation of electrostatic potential and electric field. |
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Allows user input of Hamiltonian. |
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Allows orbitals to be reordered or linearly combined. |
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Specifies constraints for charge or spin density in a DFT calculation. |
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Specifies fragments for calculation of charge transfer numbers. |
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Specifies the bond from which an electron is removed from the neutral system in a B3LYP-LOC calculation. |
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One-word section indicating that the input file should be echoed in the output file. |
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Specifies execution path, listing order of Jaguar programs to be run. |
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Specifies NBO directives for NBO calculation. |
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Specifies $CORE keylist for NBO calculation. |
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Specifies $CHOOSE keylist for NBO calculation. |
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Specifies $NRTSTR keylist for NBO calculation. |