acubegen

acubegen
	Appendix B. Utilities

Name

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 and hit enter to obtain the quite extensive list of 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.
`-nproc=n\|all\|most\|half`	Specifies the number of processors to use--equivalent to NPROC.

kind

mo=n	Molecular Orbital Cube (`n`th Orbital)
mo=homoa	Molecular Orbital Cube (Alpha HOMO Orbital)
mo=lumoa	Molecular Orbital Cube (Alpha LUMO Orbital)
mo=homob	Molecular Orbital Cube (Beta HOMO Orbital)
mo=lumob	Molecular Orbital Cube (Beta LUMO Orbital)
nbo=n	Natural Bond Orbital Cube (`n`th Orbital)*
nbo=homoa	Natural Bond Orbital Cube (Alpha HOMO Orbital)*
nbo=lumoa	Natural Bond Orbital Cube (Alpha LUMO Orbital)*
nbo=homob	Natural Bond Orbital Cube (Beta HOMO Orbital)*
nbo=lumob	Natural Bond Orbital Cube (Beta LUMO Orbital)*
	* = requires presence of keyword NBO
nlmo=n	Natural Localized Molecular Orbital Cube (`n`th Orbital)**
nlmo=homoa	Natural Localized Molecular Orbital Cube (Alpha HOMO Orbital)**
nlmo=lumoa	Natural Localized Molecular Orbital Cube (Alpha LUMO Orbital)**
nlmo=homob	Natural Localized Molecular Orbital Cube (Beta HOMO Orbital)**
nlmo=lumob	Natural Localized Molecular Orbital Cube (Beta LUMO Orbital)**
	** = requires presence of keyword NBO ≥ 3
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).
cutoff	Default cutoff for an MO cube
print	Increase print level (1..3).
time	Print the job time in the output.

Output:

Gaussian .cub file.