AIMPAC Utilities                                                    cube(3)
 
NAME
     CUBEV - calculates cube of properties (in atomic units).
 
SYNOPSIS
     cubev infile wfnfile 
 
DESCRIPTION
 
	This is a vectorized version of old CUBE program.
        The cubev program reads the input data from the infile 
        and the wavefuction from the wfnfile and calculates
        a cube of values of the requested property.
 
ARGUMENTS
 
     infile (for example 'hcoh.inf')
        The input file describes the type and characteristics of the 
        desired calculation.
 
     wfnfile (for example 'hcoh.wfn')
        The wavefunciton file contains the basis set and optimized 
        coefficients from a SCF calculation describing the charge 
        distribution of that molecule.
 
FORMAT
 
        The input to CUBEV is free format with the first seven 
        characters of each card being ignored by the routine and used by 
        the user as labels for ease of use.  An example of the input 
        is given here.
 
        TITLE:  Formaldehyde HF/3-21G//HF/3-21G rho 
        INCRM:  10.0 0.100 0
        CENTR:  0.0 0.0 0.0
        PLANE:  0 1 2 3 4
        NFUNC:  1
 
        The cards are used as follows:
 
        TITLE:  Formaldehyde HF/3-21G//HF/3-21G rho 
        The first card is a 60 character title card.
 
        INCRM:  10.0 0.100 0
        The second card defines the cube size and density.  The first 
        real number (N1) is the length of the axis of the cube in atomic 
        units (all values are in atomic units).  The second real number 
        (N2) is the distance between each cube point along each axis. 
        This defines the density of the cube as there will be N1/N2 
        points along each axis and hence (N1/N2)**3 cube points in 
        total.  CUBE is dimensioned to handle up to a 200 X 200 X 200 
        cube. The third (integer) number alows the user to take 
        advantage of molecular symmetry which will speed up the 
        calculation of the cube. A value of 0 means the cube will be 
        calculated by not taking advantage of symmetry.  A value of 1 
        means there is symmetry in Y.  A value of 2 means there is 
        symmetry in both X and Y.
 
CENTR:  0.0 0.0 0.0
        The third card defines the center of the plot in the molecular 
        frame of reference.  The cube will be evenly placed about this 
        point.
 
PLANE:  0 1 2 3 4
        The fourth card allows the user to define the plane of interest 
        for this calculation rotating it to the XY plane of the plotter.
        The user has a choice of two methods for description of the 
        plane, inertial axis or Euler angles.  The first integer read 
        determines which method is used.  If the integer value is zero 
        inertial axis is to be used.  The integers following are the 
        atom numbers of those atoms within the plane.  Any number of 
        atoms (up to 30) may be used to define the plane (three atoms 
        define a plane, but more may be entered).  In this case, the 
        user has requested that atoms 1, 2, 3, and 4 be placed in the 
        plane.  If the atoms do not define a plane, the routine will 
        make a best fit to the plane and the results will most likely 
        not be desirable.  If the integer value is 1 then Euler angles 
        will be used.  The first real number is the rotation, in 
        degrees, about the molecular Z axis.  (Positive rotations 
        correspond to clockwise rotations when viewing down that axis 
        toward the origin from the positive axis)  The second real 
        number is the rotation about the molecular X axis.  The third is 
        the rotation about the Z axis of the plotter's frame.  For 
        example if the formaldehyde molecule were in the YZ plane in the 
        wavefunction file the following card would place the molecule in 
        the plotter's XY plane.
 
PLANE:  1 90.0 90.0 0.0
 
        This corresponds to rotation about the Z axis, placing the 
        molecule in the XZ plane.  The second rotation about the X axis 
        places the molecule in the XY plane.  And the user has decided 
        not to reorient the molecule now that it is in the XY plane, 
        hence the third angle is 0.0.
 
        This feature is merely a carry-over from the GRID routine and is
        not terribly useful here.  It is suggested that the initial cube 
        runs use the following card;
 
PLANE:  0
 
        which performs no orientation manipulation on the cube.
 
NFUNC:  1
        The last card chooses the function to be calculated at each 
        point in the cube.  An integer value of 1 chooses rho while a 
        value of 2 chooses del-squared rho.  Other functions are 
        presently being implemented and will follow in later releases.
 
OUTPUT
 
        CUBEV generates a file containing the requested cube of data.
        This file will have the file extension '.qub'.  The cube may
        be processed by running it through envelope.
 
EXAMPLES
 
     cubev hcoh hcoh
        This requests a calculation of the cube described in hcoh.inf 
        using the wavefuction in hcoh.wfn.
 
SEE ALSO
     envelope(3), grid(3), contor(3), relief(3)
 
Release 1.0                       AIMPAC                            cube(3)