Jaguar Output Options for Orbitals

Orbital information can be printed to the output file as well. Several possible choices are available in the Orbital Coefficients section of the Output tab. If you choose to print out orbital information, the output from the program pre lists the non-default options chosen above the molecular geometry output from pre, and indicates the keywords referred to in footnotes throughout this section.

You can select options that determine the point at which orbitals are printed out from the Calculation Stage list. To select multiple items, you can use the Shift and Ctrl keys in combination with clicks. The available items are:

At end of job—Print the orbitals at the end of the job.1
After HF initial guess—Print orbitals used for the HF initial guess.2
After SCF—Print orbitals in atomic orbital space after the SCF converges.3
After final localization—Print orbitals after the localization procedure, if Boys or Pipek-Mezey localization of the wave function has been requested.4
Each iteration (in CO space)—Print orbitals after each SCF iteration in canonical orbital space.5 (Canonical orbital eigenvectors with very small eigenvalues are removed from the calculation before the SCF process.) The number of orbitals printed depends on whether five or six d functions are specified for the basis set, as described in Basis Sets.
Each iteration (in AO space)—Print orbitals after each SCF iteration in atomic orbital space.6

By default, no orbitals are printed in the output file, so None is selected by default in the Orbitals option menu.7 If you select Occupied orbitals, all occupied orbitals are printed.8 If the All orbitals option is selected, all occupied orbitals and ten virtual orbitals are printed.9 To change the default of ten virtual orbitals, see the keyword ipvirt, described in Orbital Output Keywords in the Jaguar Input File. The virtual orbitals are obtained by diagonalizing H₀ + ∑ f(2J−K), where f is the fractional occupation of each orbital (1 for a closed shell).

The format for printing the selected orbitals can be chosen from the Format option menu. The choices available are:

Large elements as f5.2, labels, in list10
All elements as f10.5, labels, in table11
All elements as f19.15, in list12
All elements as f8.5, in list13
All elements as e15.6, in table14

Examples of each of these style options appear below.

In the first option listed, the phrase “large elements” indicates that only coefficients larger than a particular value (generally .05) are listed. The notations “f5.2” and the like refer to standard Fortran formats. The word “labels” indicates that the atom identifiers (for instance, “h2”) and the basis function types (for instance, S for s, Z for p_z, or XX for d_xx) are shown. Note that in canonical orbital space, the labels indicating atom identifiers and basis function types are meaningless.

The output for each style is shown in either table form or list form. 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 basis function coefficients listed in order. For the third and fourth options, those with f19.15 and f8.5 formatting, all coefficients are listed, in order but without numbering. The three styles presented in list form also include information on the occupation and energy of each orbital.

If you generate output in the f19.15 or f8.5 formats, you can use it for input in the guess section of an input file, which is described in detail in The guess and guess_basis Sections of the Jaguar Input File, or for input to Gaussian (guess=cards).

Here are some examples of output for each of these style options. The output shown is from output files generated from a calculation of water with a 6‑31G** basis set, for occupied orbitals after the SCF iterations. Only the first two occupied orbitals are shown in each case, and not all functions are shown; these gaps are indicated by [...].

For the Format option Large values (f5.2, labels, list) (ip104 = 2):

    1 Orbital Energy   -20.555133 Occupation  1.000000 Symmetry A1      
       S
O    0.99
    2 Orbital Energy    -1.345597 Occupation  1.000000 Symmetry A1      
       S    S    Z    S
O   -0.21 0.47 0.09 0.42
       S
H1   0.15
       S
H2   0.15
[...]

For the Format option All values (f10.5, labels, table) (ip104 = 3):

                          1         2         3     
  eigenvalues-        -20.55513  -1.34560   [...]
     1 O       S        0.99466  -0.21055
     2 O       S        0.02122   0.47102  
    [...]
     5 O       Z        0.00155   0.08586 
     6 O       S        0.00430   0.41777 
    [...]
    16 H1      S        0.00000   0.14851
    [...]
    21 H2      S        0.00000   0.14851 
    [...]
    25 H2      Z        0.00025  -0.01342

For the Format option All values (f19.15, list) (ip104 = 4):

    1 Orbital Energy   -20.555133 Occupation  1.000000 Symmetry A1      
  0.994661070265476  0.021223773328496  0.000000000000000  0.000000000000000
  0.001550431863529  0.004301782758377  0.000000000000000  0.000000000000000
 -0.000190485390547 -0.003952404680376 -0.003763985866478 -0.003807504316264
  0.000000000000000  0.000000000000000  0.000000000000000 -0.000004988565650
 -0.000343482092802  0.000000000000000  0.000372571507087  0.000252040203901
 -0.000004988565650 -0.000343482092802  0.000000000000000 -0.000372571507087
  0.000252040203901
    2 Orbital Energy    -1.345597 Occupation  1.000000 Symmetry A1      
 -0.210549363265932  0.471018758398392  0.000000000000000  0.000000000000000
  0.085862488931510  0.417774726334513  0.000000000000000  0.000000000000000
  0.031498167188452  0.001405346737926  0.006172871870042  0.008194082815896
  0.000000000000000  0.000000000000000  0.000000000000000  0.148513692384474
  0.013067257872503  0.000000000000000 -0.022047889711935 -0.013419565122871
  0.148513692384474  0.013067257872503  0.000000000000000  0.022047889711935
 -0.013419565122871
  [...]

For the Format option All values (f8.5, list) (ip104 = 5):

    1 Orbital Energy   -20.555133 Occupation  1.000000 Symmetry A1      
 0.99466 0.02122 0.00000 0.00000 0.00155 0.00430 0.00000 0.00000-0.00019
-0.00395-0.00376-0.00381 0.00000 0.00000 0.00000 0.00000-0.00034 0.00000
 0.00037 0.00025 0.00000-0.00034 0.00000-0.00037 0.00025
    2 Orbital Energy    -1.345597 Occupation  1.000000 Symmetry A1      
-0.21055 0.47102 0.00000 0.00000 0.08586 0.41777 0.00000 0.00000 0.03150
 0.00141 0.00617 0.00819 0.00000 0.00000 0.00000 0.14851 0.01307 0.00000
-0.02205-0.01342 0.14851 0.01307 0.00000 0.02205-0.01342
 [...]

For the Format option All values (e15.6, table) (ip104 = 6):

             1              2              3    
   1    9.946611E-01  -2.105494E-01      [...]
   2    2.122377E-02   4.710188E-01
   [...]
   5    1.550432E-03   8.586249E-02
   6    4.301783E-03   4.177747E-01
   [...]
  16   -4.988566E-06   1.485137E-01
   [...]
  21   -4.988566E-06   1.485137E-01
   [...]
  25    2.520402E-04  -1.341957E-02