Orbital Output Keywords in the Jaguar Input File

Orbital information can be printed out as well. The orbital keywords determine what orbitals are printed in the output, at what stage they are printed, and the format.

The keyword ipvirt determines how many of the virtual orbitals are printed in the output file and in the restart (new input) file. Virtual orbitals are printed in order of increasing energy. The virtual orbitals are obtained by diagonalizing H₀ + Σ f (2J−K), where f is the fractional occupation of each orbital (1 for a closed shell). If ipvirt=−1, all virtual orbitals are printed in the output and restart files; otherwise, ipvirt virtual orbitals are printed (if that many virtual orbitals exist). By default, ipvirt=10.

Several possible formats and levels of information can be requested for each other keyword determining the orbitals printed. The choice of keywords, which are listed in Table 1, determines the stage (or stages) at which orbitals are printed; the keyword values determine which orbitals are printed and the format of the printing. These settings can generally also be made from the GUI, as described in Options for File Output from Jaguar.

Table 1. Keywords that specify when to print orbitals
Keyword	Prints Orbitals
ip100	For initial guess from before SCF, in atomic orbital space (generally redundant with ip105)
ip101	After each SCF iteration, in canonical orbital space
ip102	At end of job, in atomic orbital space
ip103	After each SCF iteration, in atomic orbital space
ip104	After SCF, in atomic orbital space
ip105	For HF initial guess, in atomic orbital space
ip107	After Boys or Pipek localization, in atomic orbital space
ip108	At end of job, in canonical orbital space

Table 2 explains the possible values for the orbital output options listed in Table 1, aside from 1 (the default, which turns off printing).

Table 2. Format and type of orbital output for the possible values of ipx (x = 100 – 108)
Value of ipx	2	3	4	5	6	7	8	9	10	11
Format	f5.2	f10.5	f19.15	f8.5	e15.6	f5.2	f10.5	f19.15	f8.5	e15.6
Atom, basis function type shown	Y	Y	N	N	N	Y	Y	N	N	N
Orbital occupation indicated	Y	N	Y	Y	N	Y	N	Y	Y	N
Orbitals printed1	occ	occ	occ	occ	occ	occ+virt	occ+virt	occ+virt	occ+virt	occ+virt
Coefficients printed	large	all	all	all	all	large	all	all	all	all
Display type	list	table	list	list	table	list	table	list	list	table

In canonical orbital space, the atom and function type labels are meaningless. If a keyword is set to 4, 5, 9, or 10, the orbitals can be used for input in the guess section or for Gaussian (guess=cards).

When the orbital output is in table form, each function’s coefficient for each orbital is shown, with the functions shown in numbered rows and the orbitals in numbered columns. When it is in list form, each orbital is listed in turn, with the function coefficients listed in order. When ipx = 2 or 7, only coefficients larger than a particular value (generally 0.05) are listed, and the atom identifiers (for instance, h2) and function types (for instance, S for s, Z for p_z) are shown. When ipx = 4, 5, 9, or 10, all coefficients are listed, in order but without numbering.

For examples of the output that shows up in the output file for a calculation of water with a 6‑31G** basis set for various values of ip104, see the five examples given at the end of Jaguar Output Options for Orbitals. The five examples correspond to ip104=2, ip104=3, ip104=4, ip104=5, and ip104=6, in that order. Only the first two occupied orbitals are shown in each case, and not all functions are shown; those gaps are indicated by [...].