profil.man

AIMPAC Utilities						    profil(3)

NAME

     PROFIL - produces profile information of rho or del sq rho along 
	       a user defined line in a molecule. 


SYNOPSIS

     profil inpfile wfnfile 

DESCRIPTION

        The PROFIL program reads information from the inpfile
	and wfnfile and outputs a file (.pro) containing the distances
	from the starting point, the coordinates and the corresponding 
        function value (rho or del sq rho).  

ARGUMENTS

     inpfile (for example 'hcoh.pfl')

        The input file describes the type and characteristics of the 
        desired profile.

     wfnfile (for example 'hcoh.wfn')
        The wavefunction file contains the primitive basis set and optimized 
        primitive coefficients for the occupied orbitals of the molecular
        wavefunction.

OUTPUT

        A file with the extention .pro is produced which contains the 
        x,y,x coordinates, distance from starting point, and the function
        (rho or del sq rho currently) value.  This data can be used for  
        external plotting. 

FORMAT

	The input to PROFIL 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:  H2O 6-31g** profile plot of rho
	PARAM:  100 1.0
	START:  0.0 0.0  1.0
	ENDPT:  0.0 0.0 2.0 
	FUNC:   1

        The cards are used as follows:

        TITLE:  H2O 6-31g** profile plot of rho
        The first card is a 80 character title card.

        PARAM:  100 1.0
	The first number (integer) of the second card is the desired 
	number of equally spaced segments at which to evaluate the function 
	along the line.  The second number (real) is the cutoff value for
	the function.

        START:
	The third card contains the X,Y,Z coordinates of the desired 
	starting point.  

        ENDPT:
	The fourth card contains the X,Y,Z coordinates of the desired 
	end point. 

        FUNC:
	The fifth card selects the function which is to be profiled.  
	1 selects rho, 2 selects del sq rho.

EXAMPLES

     profil hcoh hcoh 
        This requests a calculation of the profile map given the information 
	in hcoh.pfl.


Release	2.0			  AIMPAC			    profil(3)