Gaussian Cube

Overview

This is Cube data (MO, Density, Potential) file made by Gaussian.

Note:Supported type is Unformat type only. You must be include header in output file
Supported Gaussian version is 92,94,98,98w.

File Extension

The data file extension is ".cube".

Outline

Supported data type are

Molecular Orbitals
Electron Density
Electrostatic Potential

One cube file can contain only one type data. When Micro AVS read data, it can screen data type automatically. Cube file has "Atomic number","charge","atom's coordinates" data. But don't read.

Molecular Orbitals

If Micro AVS read this data, data label is "MO number =n". "n" is MO number.

Example for cube data(MO)

 Gaussian Test Job 257: Density cube						<header>
 SCF Molecular Orbitals								<Method Data >
   -3   -5.669178   -4.724315   -4.157397					<number of Atoms Origin>
   25    0.377945    0.000000    0.000000					<of increments in the slowest running direction>
   30    0.000000    0.377945    0.000000					
   23    0.000000    0.000000    0.377945					
    8    8.000000    0.095021    1.308110    0.000000				<Atomic number, charge, and coordinates of atoms>
    1    1.000000   -1.615363    1.912823    0.000000
    9    9.000000    0.095021   -1.375301    0.000000
    2    9   10									<number of MO>
  8.48439E-11  6.91314E-07  2.45604E-10  1.12126E-06  6.17328E-10  1.73656E-06			<records>

Density,Potential Data

If Micro AVS read this data, data label is "Density or Potential". This data is only one.

Example for cube data(Density)

Gaussian Test Job 318: Potential cube						<header>                                           
SCF Total Density								<Method Data >
    3   -9.213763  -11.340907   -9.393327					<number of Atoms Origin>
    9    2.348332     .000000     .000000					<of increments in the slowest running direction>
   12     .000000    2.109654     .000000					
    9     .000000     .000000    2.348332					
    8    8.000000     .095021    1.308110     .000000				<Atomic number, charge, and coordinates of atoms>
    1    1.000000   -1.615363    1.912823     .000000
    9    9.000000     .095021   -1.375301     .000000
 -4.96666E-05 -6.35483E-05 -7.79772E-05 -8.93949E-05 -9.38026E-05 -8.93949E-05	<records>
 -7.79772E-05 -6.35483E-05 -4.96665E-05