3.3.24. GRID_IT — A Program for Orbital Visualization

Warning

This program requires a submodule

GRID_IT is an interface program for calculations of molecular orbitals and density in a set of cartesian grid points. Calculated grid can be visualized by separate program LUSCUS in the form of isosurfaces.

GRID_IT generates the regular grid and calculates amplitudes of molecular orbitals in this net. Keywords Sparse,:kword:Dense, Npoints specify the density of the grid. And keywords ORange (occupation range), ERange (energy range), Select allow to select some specific orbitals to draw.

As default GRID_IT will use grid net with intermediate quality, and choose orbitals near HOMO–LUMO region. Note, that using keyword All — to calculate grids for all orbitals or Dense – to calculate grid with very high quality you can produce a very huge output file.

GRID_IT requires the communication file RUNFILE, processed by GATEWAY and any formated INPORB file: SCFORB, RASORB, PT2ORB, generated by program SCF, RASSCF, or CASPT2, respectively. The output file M2MSI contains the graphical information.

Normally you do not need to specify any keywords for GRID_IT: the selection of grid size, as well as the selection of orbitals done automatically.

An input example for GRID_IT is:

&GRID_IT
Dense
* compute orbitals from 20 to 23 form symmetry 1 and orbital 4 from symmetry 2
SELECT
1:20-23,2:4

GRID_IT can be run in a sequence of other computational codes (if you need to run GRID_IT several times, you have to rename grid file by using EMIL command, or by using keyword NAME)

&GATEWAY
 ...
&SEWARD
&SCF
&GRID_IT
NAME=scf
&RASSCF
&GRID_IT
NAME=ras

or, you can run GRID_IT separately, when the calculation has finished.

&GATEWAY
&GRID_IT
FILEORB=/home/joe/project/water/water.ScfOrb

This is quite important to understand that the timing for GRID_IT, and the size of generated grid file depends dramatically on the targeting problem. To get a printer quality pictures you have to use Dense grid, but in order to see the shape of orbitals — low quality grids are much more preferable.

The following table illustrates this dependence:

\(\ce{C_{24}}\) molecule, 14 orbitals.

Keywords

Time (s)

filesize

picture quality

Dense; ASCII

188

473 MB

best

Dense

117

328 MB

best

Dense; Pack

117

41 MB

below average

Default (no keywords)

3

9 MB

average

Pack

3

1.4 MB

average

Sparse

1.3

3 MB

poor

Sparse; Pack

1.3

620 KB

poor

3.3.24.1. GRID_IT — Basic and Most Common Keywords

ASCII

Generate the grid file in ASCII (e.g. to transfer to another computer), can only be used in combination with NoLUSCUS

ALL

Generate all orbitals

SELECT

Select orbitals to compute