acubegen

acubegen — Write a cube file from an AMPAC .vis file.

Description

Writes a cubefile (Gaussian-style) given a .vis file from an AMPAC calculation. Type acubegen followed by return to obtain the quite extensive options for this utility.

Usage:

		acubegen options kind geo visfile cubefile npts|res [cutoff]

options

`-res`	Specify Cube Resolution.
`-ortho`	Use Orthonormalized AOs (Lowdin).
`-array=filename`	Specify filename of coordinates.
`-def=XF,YF,ZF,XL,YL,ZL`	Define low and high cube verts

kind

mo=n	Molecular Orbital Cube
density	Total Density Cube
alpha	Alpha Density Cube
beta	Beta Density Cube
spin	Spin Density Cube
esp	Electrostatic Potential

geo

Geometry Number (typically = 1).

visfile

AMPAC Visualization file (input).

cubefile

Gaussian style cube file (output).

npts | res

Maximum number of points per edge OR resolution : Lattice spacing in Angstroms.

cutoff

Shrink cube edges to cutoff.

ACUBEGEN_PARAMS shell variable controls

bound	Extend initial dimensions by no more than n.n Angstroms per face (default = 5.0).
print	Increase print level (1..3).
cutoff	Default cutoff for an MO cube

Output:

Gaussian .cub file.


Utilities		ampac
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