Geometry Scan Keywords in the Jaguar Input File
- Overview
- Examples
Keywords for defining the initial wave function, geometry, scan direction, constraint violation, and Hessian for geometry scans (coordinate scans) are listed in Table 1. These keywords can also be used with IRC scans. For a rigid scan, the scanhess keyword is not relevant, as no geometry optimization is done.
|
Keyword |
Value |
Description |
|
0 |
Use the final Hessian from the last geometry step as the initial Hessian for the next step. |
|
|
|
1 |
Use the Hessian specified by the inhess setting as the initial Hessian for the next step. The Hessian in a hess section is only used for the first step unless inhess is explicitly set to 2. |
|
0 |
Apply scan increments to the final geometry of the previous scan step. Default for relaxed scans. |
|
|
|
1 |
Apply scan increments to the input geometry. Automatically set for scans of bond angles that are near-linear or pass through 180° or 0°. Default for rigid scans and distributed scans. |
|
|
2 |
Apply scan increments to the initial geometry of the previous scan step (before symmetrization). |
|
0 |
For geometry scans, use the converged wave function from the previous step as the initial guess for the current geometry. |
|
|
|
1 |
For each step in a geometry scan, generate the initial guess wave function according to the iguess setting. Default for distributed scans. |
|
0 |
Scans move the last atom in the scan coordinate from the initial value to the final value. This defines the direction of the scan. |
|
|
|
1 |
Scans move the last atom in the scan coordinate halfway from the initial value to the final value, then move the first atom the rest of the way to the final value. If one of the directions violates constraints or interferes with other scan coordinates, the other is used for the full range; if neither is possible, the scan fails. Thus the scan can occur in either direction, i.e. is independent of the defined direction. |
|
0 |
Check scan coordinates to ensure that no constraint violations occur during the scan, that scan coordinates are not in a ring or are identical to another scan coordinate. If a problem is found, the scan fails. |
|
|
|
1 |
Turn off scan coordinate checking. |
Coordinate Scan Examples
Example: Rigid scan of the HOH bond angle of water at the B3LYP-D3/6-31G** level of theory
&gen basis=6-31G* dftname=B3LYP-D3 & &zmat O1 0.0000000000000 0.0000000000000 0.0000000000000 H2 0.8433914458129 0.5372996083468 0.0000000000000 H3 -0.8433914458129 0.5372996083468 0.0000000000000 & &zvar a = 95 to 135 in 5 & &coord H3 O1 H2 # a &
$SCHRODINGER/jaguar run -jobname=scan_rigid_0001 scan-rigid-0001.in
Example: Rigid scan of the HOOH dihedral angle of hydrogen peroxide at the B3LYP-D3/6-31G** level of theory
&gen dftname=B3LYP-D3 basis=6-31G** & &zmat O1 -0.6791109812330 -0.2086276018900 -0.1786617245197 O2 0.6194421815655 0.2950564853165 0.2566520350204 H3 -0.5999103884802 -1.1465423448357 -0.0660695206196 H4 1.0772607858205 0.4551112774238 -0.5578529633853 & &zvar d = 100.66 to 460.66 in 13 & &coord H4 O2 O1 H3 # d &
$SCHRODINGER/jaguar run -jobname=scan_rigid_0002 scan-rigid-0002.in
Example: Relaxed scan of the HOOH dihedral angle of hydrogen peroxide at the B3LYP-D3/6-31G** level of theory. Optimizations run sequentially and use the optimized geometry from the previous step
&gen igeopt=1 dftname=B3LYP-D3 basis=6-31G** & &zmat O1 -0.6791109812330 -0.2086276018900 -0.1786617245197 O2 0.6194421815655 0.2950564853165 0.2566520350204 H3 -0.5999103884802 -1.1465423448357 -0.0660695206196 H4 1.0772607858205 0.4551112774238 -0.5578529633853 & &zvar d = 100.66 to 460.66 in 13 & &coord H4 O2 O1 H3 # d &
$SCHRODINGER/jaguar run -jobname=scan_relaxed_0001 scan-relaxed-0001.in