4.4 MOLGRA - Molecular Graph

To obtain a molecular graph (MG) from the electron density, the program MOLGRA can be used interactively obtaining the results on the computer display

Ψprompt> MOLGRA [ options ]

or redirecting the output to a file (suggested way)

Ψprompt> MOLGRA[ options ] > somefile.txt

A list of options can be obtained issuing the command

prompt> MOLGRA -h
*******************************
*       MOLecular GRAph       *
*******************************
| Version: mm dd, yyyy - hh:mm
uso: MOLGRA [parametri opz]
-x XMIN XMAX hx window size and step along x
-y YMIN YMAX hy window size and step along y
-z ZMIN ZMAX hz window size and step along z
-eps EPSI Newton-Raphson convergence criterion
-itm ITMAX Newton-Raphson max iterations
-pgm GMMAX molecular graphics max points
-drd DMIN minimum distance among singularities
-crc S T size and thickness saddle crosses (S<0 dots)
-rgp R dots-radius for centers (and saddles)
-SCG D saddle-trajectory distance for Saddle Connection Graph
-MG D saddle-trajectory distance for the Molecular Graph
-o STRING graphic file name, do not add .3d (default MG.3d)
-smm FATT molecular model scale factor
-v set printing choosing between AUTOVAL or VERBOSE
-q +-N O1 O2 ... ON: +add,-del MOs from the sum
-qf file reads +-N O1 O2 ...ON from file
-DM using density matrices (default MOs)
-h questo help

In order to integrate molecular property densities using the atomic size adjustments based on the bond critical points of the electron density, the option -v autoval must be used and the output of the program redirected to a file. This file is used by:

• 1

  the TD2PT program with the option -bcp file

• 2

  the catBCP2fort3 program issuing the command catBCP2fort3 file.