Other DFT Keywords in the Jaguar Input File

For DFT jobs on metal-containing systems (p-block, d-block, or f-block), the keyword vshift is set to 0.2 for hybrid methods or 0.3 for non-hybrid methods by default, and the keyword idenavg is set to 1 by default, to aid convergence.

Constrained DFT calculations, in which charge density is constrained to a selected set of atoms, can be performed by adding the keyword icdft and setting it to 1. Constraining the spin density can also be performed, by setting the value to −1, and also setting iuhf=1. You must also add a cdft section to specify the constraints. This method is used in electron transfer calculations.

For long-range-corrected (lrc) functionals, you can set the w value with the lrc-omega keyword.

Keywords for the B3LYP-MM and the ulg a posteriori corrections and keywords for printing a breakdown of the a posteriori corrections are described in Table 1.

Table 1. Keywords for a posteriori corrections
Keyword	Value	Description
cpoise	0	Include counterpoise correction in parametrization of MM correction of B3LYP-MM [82]. Calculations with ghost atoms are not needed for BSSE-corrected dissociation energies.
	1	Use parametrization of MM correction that does not include counterpoise corrections in B3LYP-MM [82]. Calculations with ghost atoms must be performed for BSSE-corrected dissociation energies. Useful with `fall_through=1` for calculations with non-parametrized elements.
fall_through	0	Stop B3LYP-MM calculation if input includes non-parametrized elements, i.e. elements other than H, C, N, O, F, S, Cl, Br, and metal ions.
	1	Calculate B3LYP-MM corrections [82] for parametrized elements only, setting corrections for non-parametrized elements to zero.
d3abc	0	Do not include an additional correction for three-body effects for any D3 dispersion-corrected functionals.
	1	Include an additional correction for three-body effects for any D3 dispersion-corrected functionals.
ulg_slg	0.7	Prefactor s_lg for dispersion term in the ulg correction [92]. Default for PBE is 0.7012.
ulg_blg	0.7	Prefactor b_lg for R₀⁶ term in the denominator of the dispersion term for the ulg correction [92]. Default for PBE is 0.6966.
dryaposteri	0	Do not calculate the a posteriori correction during initialization.
	1	Calculate the a posteriori correction during initialization (in `pre`), and add the contents of the a posteriori log file containing the energy corrections breakdown to the output file.
printaposteri	0	Do not print the a posteriori energy corrections breakdown log file at the end of the SCF stage.
	1	Print the a posteriori energy corrections breakdown log file at the end of the SCF stage.