Obtaining isosurfaces of properties other than molecular orbitals

            At the moment only cubes of molecular orbitals can be built from output/checkpoint files using Chemcraft. Properties such as electrostatic potential can be visualized in the following way:

            For Gaussian users: cubes of different values can be built using the cubegen.exe utility distributed with Gaussian. To use this possibility one should do the following:

-           Obtain a checkpoint file (.chk), specifying %CHK in input file;

-           Convert it into formatted checkpoint file (.fch) using formchk.exe utility distributed with Gaussian (Chemcraft can automatically run this utility when opening checkpoint files);

-           Launch cubegen.exe utility specifying the name of the .fch file. The input options of cubegen are documented in Gaussian Help file;

-           Open the obtained cube with Chemcraft and use "Show isosurface" or other option.

            For PCGAMESS/Firefly users: a cube file containing data on electrostatic potential or electron density can be obtained using $CUBE keyword in input file. For example:

 $ELDENS  IEDEN=1  $END

 $ELPOT   IEPOT=1  $END

 $CUBE    CUBE=.T. mesh=coarse $END

            This will produce cube info for both density and ESP in punch file. You can both open the punch file in Chemcraft or manually extract cube data (in $CUBE section) from the punch file into a file with .cub extension.

            For GAMESS-US users: at the moment we can only suggest using other programs which support visualization of such properties (e.g. Molden).

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