Standard Output Keywords in the Jaguar Input File
- Overview
- Examples
The ipN keywords listed in Table 1 are the standard print options. They are all set to 1 by default, which suppresses output of the information that the keywords select. The exception is ip6, which is set to 2 by default. Many of the print options can be turned on from the GUI, as described in Options for Extra Jaguar Output.
Other standard output keywords are listed in Table 2.
The keyword setting kesep=1, which is normally part of a solvation calculation (see Table 1 in Solvation Keywords in the Jaguar Input File), causes the virial ratio, −V/T, to be printed out at the end of each SCF calculation.
|
Keyword |
Value |
Description |
|
2 |
Gaussian function list for basis set |
|
|
2 |
Gaussian function list for dealiasing functions |
|
|
2 |
Number of dealiasing functions used |
|
|
2 |
Memory, disk, and i/o information |
|
|
2 |
Timing information (user CPU and user+system CPU) |
|
|
|
3 |
Detailed timing information |
|
|
−2 |
Timing information (user cpu and wall clock) |
|
2 |
Grid shell locations |
|
|
2 |
Gaussian function list for derivatives of basis functions |
|
|
2 |
Bond lengths and angles |
|
|
|
3 |
Same as setting ip11=2, but includes all internuclear distances (regardless of connectivity) and torsions |
|
|
4 |
Same as setting ip11=3, but includes all possible angles (regardless of atom connectivity) |
|
|
5 |
Same as setting ip11=4, but includes all possible torsions (regardless of atom connectivity) |
|
2 |
Connectivity table |
|
|
2 |
Eigenvectors and eigenvalues of overlap matrix |
|
|
2 |
Overlap matrix |
|
|
2 |
One-electron Hamiltonian |
|
|
2 |
Additional output from RwR, including inverse condition numbers and dealiasing functions associated with small eigenvalues of RwR |
|
|
2 |
Additional DFT grid information |
|
|
2 |
All keyword settings, including internal ones |
|
|
2 |
Multipole moments in atomic units (and Debye) |
|
|
2 |
Geometries in bohr as well as Angstroms |
|
|
2 |
Extra geometry optimization details |
|
|
2 |
Eigenvectors of the inertia tensor (eigenvalues are always printed) |
|
|
2 |
Localized orbital locations and LMP2 pair energies for local LMP2 calculations (full local LMP2 energy correction is sum of pair energies) |
|
|
2 |
Fock matrix in Boys-localized orbital space |
|
|
2 |
Extra optimization-related information, such as the quadratic energy error |
|
|
|
3 |
Same as setting ip192=2, but includes more detailed information such as the Hessian |
|
2 |
Numerical Hessian in freq output |
|
|
2 |
Diagonal force constants in internal coordinates |
|
|
|
3 |
Same as setting ip194=2, but also includes off-diagonal force constants if they are larger than a factor (0.01 by default) times the geometric mean of the corresponding off-diagonal elements; the value of the factor can be set using the opt194 keyword |
|
|
4 |
All diagonal and off-diagonal force constants are printed |
|
Keyword |
Value |
Description |
|
0 |
Suppress printing of the input file. See also The echo Section of the Jaguar Input File |
|
|
|
1 |
Print only the gen section of the input file |
|
|
2 |
Print all sections of the input file except zmat, zmat2, zmat3 |
|
|
3 |
Print the entire input file |
Single Point Energy Examples
Example: B3LYP-D3/6-31G** single point energy of water. The input file contains blank lines and comment lines, which are ignored by the parser
! B3LYP-D3/6-31G** energy job ! Lines beginning with exclamation mark or empty are ignored &gen dftname=B3LYP-D3 basis=6-31G** & &zmat O1 0.0000000000 0.0000000000 -0.0667079824 H2 0.0000000000 0.7594973815 0.5293520449 H3 0.0000000000 -0.7594973815 0.5293520449 &
$SCHRODINGER/jaguar run -jobname=ene_commentlines_0001 ene-commentlines-0001.in
Geometry Optimization Examples
Example: B3LYP-D3/6-31G** geometry optimization of pyrimidine in redundant internal coordinates. The geometry is specified as a Z-matrix. A dummy atom and constraints are used to maintain symmetry
&gen igeopt=1 dftname=b3lyp basis=6-31G* ip11=2 & &zmat H1 C2 H1 d1 N3 C2 d2 H1 a1 N4 C2 d2 N3 a1 H1 180 C5 N3 d3 C2 a2 H1 180.0 C6 N4 d3 C2 a2 H1 180.0 X7 C2 1.0 H1 90.0 N3 -90.0 C8 C2 d4 X7 90.0 H1 180.0 H9 C8 d5 C6 a3 N4 180.0 H10 C6 d6 C8 a4 H9 0.0 H11 C5 d6 C8 a4 H9 0.0 & &zvar d1 = 1.09 d2 = 1.33 d3 = 1.33 a1 = 120.0 a2 = 120.0 a3 = 120.0 a4 = 120.0 d4 = 2.75 d5 = 1.09 d6 = 1.09 &
$SCHRODINGER/jaguar run -jobname=opt_zmatwdummy_0001 opt-zmatwdummy-0001.in
Example: B3LYP-D3/6-31G** geometry optimization of water followed by a calculation of the harmonic vibrational frequencies. Print additional useful information to the output file
&gen basis=6-31G** dftname=B3LYP-D3 igeopt=1 ifreq=1 ! gaussian function list for basis set ip1=2 ! memory, disk, and i/o information ip5=2 ! detailed timing information ip6=2 ! gaussian function list for derivatives of basis functions ip8=2 ! bond lengths and angles (3,4,5 adds all possible bonds, angles, torsions) ip11=2 ! connectivity table ip12=2 ! overlap matrix ip18=2 ! one-electron Hamiltonian ip19=2 ! all keyword setting including internal ones ip24=2 ! multiple moments in atomic units ip25=2 ! geometries in bohr as well as angstroms ip26=2 ! diagonal force constants in internal coords (3,4 is all force constants) ip192=2 & &zmat O1 0.0000000000 0.0000000000 -0.0667079824 H2 0.0000000000 0.7594973815 0.5293520449 H3 0.0000000000 -0.7594973815 0.5293520449 &
$SCHRODINGER/jaguar run -jobname=opt_prop_freq_moreprint_0001 opt_prop-freq_moreprint-0001.in