grid-1d
Specify the 1D uniform grid.
- Input block
Extended variant
grid-1d:
input-units: [string]
output-units: [string]
number-of-points: [integer]
x-axis: [block]
grid-1d:
input-units : Bohr
output-units : Angstrom
number-of-points : not defined
x-axis : not defined
grid-1d:
input-units : Bohr
number-of-points : 100
x-axis:
atom: 8
atom: 9
grid-1d:
input-units : Bohr
output-units : Bohr
number-of-points : 200
x-axis:
point: 0.0e0 0.0e0 0.0e0
point: 0.0e0 0.0e0 2.0e0
Note
- All points are defined in the molecular coordinate system.
- Information about the reference coordinate system of the output data can be found in .out_visual output file.
grid-2d
Specify the 2D uniform grid.
- Input block
Extended variant
grid-2d:
input-units: [string]
output-units: [string]
output-format: [string]
frame-buffer: [real]
number-of-points: [formatted-string]
x-axis: [block]
plane-triangle: [block]
in-plane: [string]
in-plane: [block]
plain-format: [block]
grid-2d:
input-units : Bohr
output-units : Angstrom
output-format : raw
frame-buffer : 4.0e0
number-of-points: not defined
x-axis : not defined
plane-triangle : not defined
in-plane : not defined
plain-format : not defined
grid-2d:
input-units : Bohr
number-of-points : 100x100
frame-buffer : 2.0e0
in-plane : all-atoms
output-format : vti
plane-triangle:
atom: 10
atom: 11
point: 0.0e0 0.0e0 0.0e0
x-axis:
atom: 8
atom: 9
grid-2d:
input-units : Bohr
number-of-points : 100x100
frame-buffer : 2.0e0
in-plane:
point: 0.0e0 0.0e0 0.0e0
atom: 1
atom: 8
atom: 5
plane-triangle:
atom: 10
atom: 11
atom: 1
x-axis:
point: 0.0e0 0.0e0 0.0e0
point: 0.0e0 0.0e0 2.0e0
grid-2d:
input-units : Angstrom
number-of-points : 50x100
plain-format:
origin: 0.0d0 0.0d0 -3.0d0
x-edge: 3.0d0 0.0d0 0.0d0
y-edge: 0.0d0 0.0d0 6.0d0
Note
- Keyword plain-format is used as an alternative to the in-plane, plane-triangle, and frame-buffer keywords. It provides larger flexibility, but is more cumbersome to use.
- All points/vectors in the input file are defined in the molecular coordinate system.
- Data in the output files are referenced with respect to the relative coordinate system. More information can be found in .out_visual output file.
Warning
- When specifying keyword plain-format, keywords in-plane, plane-triangle, and frame-buffer will be ignored.
grid-3d
Specify the 3D uniform grid.
- Input block
Extended variant
grid-3d:
input-units: [string]
output-units: [string]
output-format: [string]
frame-buffer: [real]
number-of-points: [formatted-string]
in-cube: [string]
in-cube: [block]
plain-format: [block]
grid-3d:
input-units : Bohr
output-units : Angstrom
output-format : raw
frame-buffer : 4.0e0
number-of-points: not defined
in-cube : not defined
plain-format : not defined
grid-3d:
input-units : Bohr
output-units : Angstrom
number-of-points : 70x70x70
in-cube : all-atoms
output-format : cube
frame-buffer : 2.0e0
grid-3d:
input-units: Bohr
frame-buffer: 3.0e0
number-of-points: 100 x 100 x 60
in-cube:
atom: 3
atom: 5
point: 0.0e0 0.1e0 -3.0e0
grid-3d:
input-units : Angstrom
number-of-points : 40x40x40
plain-format:
origin: -6.0e0 -6.0e0 -2.0e0
x-edge: 12.0e0 0.0e0 0.0e0
y-edge: 0.0e0 12.0e0 0.0e0
z-edge: 4.0e0
Note
- Keyword plain-format is used as an alternative to the in-cube and frame-buffer keywords. It provides larger flexibility, but is more cumbersome to use.
- In contrast to the cumbersome use of plain-format keyword the use of in-cube and frame-buffer keywords is much more user friendly, where the only restriction is that the orientation of cube axes is parallel to the molecular axes.
- All points/vectors in the input file are defined in the molecular coordinate system.
- Data in the output files are referenced with respect to the relative coordinate system. More information can be found in .out_visual output file.
Warning
- When specifying keyword plain-format, keywords in-cube and frame-buffer will be ignored.
- Since some visualization programs recognize only cube form of the unit cell in the grid when reading .cube format, the edges of the 3D block are modified to fulfill this condition while keeping the number of points intact. The information describing the change can be found in the .out_visual file.
transition
Define excited energy level(s) for visualization of the transition charge density.
- Input line
- Default
transition:
[formatted-string]
transition: not defined
transition: 1
transition: 1-3
Note
- Specifying the range of excited states is useful when dealing with the degenerate energy levels.
select-mo
Select specific molecular orbital(s) to visualize.
- Input line
- Default
select-mo:
[formatted-string]
select-mo: 1-[Nocc],[Nocc+1]-[Nmos] # all occupied and all virtual MOs
select-mo: 5
select-mo: 5-14
select-mo: 5-14,20
select-mo: 5-14,20-24
select-mo: 5,20
select-mo: 5,20-24
Note
- Specifying the range of MOs is useful when dealing with the degenerate one-electron energy levels.
- For visualization of perturbation-free densities any MO(s) (occupied or virtual) can be selected.
- For visualization of response or transition densities only combination of occupied and virtual MO(s) can be selected.
Latest Publications
Book chapter on relativistic real-time electron dynamics
May, 2024
Book chapter on relativistic theory of EPR and (p)NMR
May, 2024
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu