Gaussian 03 Online Manual
Last update: 29 September 2006

cubman

The cubman program manipulates cubes of values of electron density and electrostatic potential as produced by Gaussian. The program prompts for an operation to perform, and then the names of the necessary files. The possible operations and their associated subcommands are:

add Add two cubes to produce a new one.

copy Copy a cube, possibly converting it from formatted to unformatted or vice versa.

diff Compute properties of the difference between two cubes, without writing out a new cube.

prop Computes the properties of a single cube.

subtract Subtracts two cubes to produce a new cube.

scale Scale a cube by a constant factor, producing a new cube.

All operation subcommands can be abbreviated to the shortest unique form.

Here are some annotated sample runs with cubman (user input is shown in boldface type, and output has been condensed slightly due to space considerations):

$ cubman 
Action [Add, Copy, Difference, Properties, SUbtract, SCale]? p 
Input file? b.cube 
Is it formatted [no,yes,old]? y 
Opened special file b.cube. 
Input file titles: 
First excited state of propellane         Title line from the job 
CI Total Density                          Contents of cube file 

 SumAP= 13.39263 SumAN= .00000 SumA= 13.39263     Statistics about cube contents  
 CAMax= 3.35320 XYZ= .18898 -1.32280 .000004 
 CAMin= .00000 XYZ= -9999.00000 -9999.00000 -9999.00000 

 DipAE=  -.8245357658    .7624198057    .1127178115 
 DipAN=  -.0000060000   -.0000060000    .0000000000 
 DipA=   -.8245417658    .7624138057    .1127178115 

$ cubman 
Action [Add, Copy, Difference, Properties, SUbtract, SCale]? su 
First input? b.cube 
Is it formatted [no,yes,old]? y 
Opened special file b.cube. 
Second input? a.cube 
Is it formatted [no,yes,old]? y 
Opened special file a.cube.  
Output file? c.cube                     File to hold the new cube 
Should it be formatted [no,yes,old]? y 
Opened special file c.cube. 
Input file titles: 
First excited state of propellane       Title from first file 
CI Total Density                        Contents of first cube 
Input file titles: 
Propellane HF/6-31G*                    Title from second file 
SCF Total Density                       Contents of second cube 
Output file titles:                     Composite title used for new file 
First excited state of propellane || Propellane HF/6-31G* 
CI Total Density - SCF Total Density    Difference to be computed 

SumAP= 13.39263 SumAN= .00000 SumA= 13.39263     Statistics for first cube 
CAMax=  3.35320 XYZ=  .18898 -1.32280 .000004 
CAMin=   .00000 XYZ= -9999.00000 -9999.00000 -9999.00000 

SumBP= 13.38168 SumBN= .00000 SumB= 13.38168     Statistics for second cube 
CBMax=  3.39683 CBMin= .00000 

SumOP=   .63453 SumON=-.62358 SumO=   .01094     Statistics for output cube 
COMax=   .49089 COMin=-.39885 

DipAE=  -.8245357658     .7624198057     .1127178115 
DipAN=  -.0000060000    -.0000060000     .0000000000 
DipA=   -.8245417658     .7624138057     .1127178115 

DipBE=  -.8306292172     .5490287046     .1243830393 
DipBN=  -.0000060000    -.0000060000     .0000000000 
DipB=   -.8306352172     .5490227046     .1243830393 

DipOE=   .0060934514     .2133911011    -.0116652278 
DipON=  -.0000060000    -.0000060000     .0000000000 
DipO=    .0060874514     .2133851011    -.0116652278 

In the output. the input cubes are denoted as A and B, and the output cube is designated by O. Other code letters are N for "negative values" or for "nuclear," depending on the context, P for "positive values," E for "electronic," C for "charge," Dip for "dipole," Sum for "sum," Max for "maximum," and Min for "minimum." Thus, SumAN is the sum over the first input cube, taking the negative values only, and DipON is the nuclear contribution to the dipole moment for the output cube. Similarly, CBMax is the maximum charge for the second input cube, and SumO is the sum of the values in the output cube, including both positive and negative values.