A I M P A C  95
AIMPAC.LIS                                              AIMPAC PROGRAMS

        
                    DESCRIPTION OF THE AIMPAC PROGRAMS

(Please see the .man files for a more detailed description of the programs)

EXT94b.SRC    - The program EXT94b is used to locate and classify the
                critical points in electron density (rho), Laplacian of
                rho,Lagrangian Kinetic energy density, Hamiltonian
		Kinetic energy density, nuclear potential and the virial
		field. The program also computes various properties at
		these points.

PROAIMV.SRC   - PROAIMV calculates average properties of an atom by 
                numerical integration of the appropriate density over 
                the basin of the atom. This is a vectorized version of
	        old PROAIM program. In this new program the atomic surfaces
	        can be determined by two different methods: which are 		 
	        labelled PROAIM and PROMEGA. PROAIM will handle the 		 		
		majority of cases. In certain situations, difficulties are 		        
		encountered in specifying the atomic surfaces and then 		 
	        PROMEGA must be used. In  PROMEGA the atomic surfaces are 		        
		located by determining where on a ray (from the nucleus of 		        
		interest) the gradient paths passing through the ray change 		        
		attractors.  This procedure bypasses many of the problems 		        
		associated with the surface routines used in PROAIM. No 		        
		knowledge or use of critical points is required as the 		 
		surface is found using essentially local conditions. 		 
		PROMEGA has the ability (depending on the input parameters) 		 	
		to give results of higher accuracy than PROAIM.  PROMEGA, 		 	
		however, is also much slower than PROAIM and should 		 
		therefore, be used in situations where PROAIM fails to give  		 	
		results of sufficient accuracy or in complicated systems 			
		where all ring and or cage critical points are difficult to 		 	
		locate.

	        Please see the installation section in proaimv.man


BUBBLE.SRC    - BUBBLE finds critical points in the Laplacian of the 		   		
		electron density, del-square-rho.


PROFIL.SRC    - A simple program which determines the value of either rho 			
		or del-square-rho along a user defined line in a 		  
		molecule.


                THE FOLLOWING 7 PROGRAMS ARE GRAPHICS ROUTINES WHICH ARE 	  	  	      
		DESCRIBED IN  GRAPHICS.TXT


GRDVEC.SRC    - GRDVEC calculates gradient paths in the electron density.

SCHUSS.SRC    - SCHUSS calculates a set of trajectories of the gradient 		 	
		field of the electron density starting in a user 		 		
		specified plane of a molecule.  This is a vectorized 		   	
	        version of GRDVEC. 

GRIDV.SRC     - GRIDV calculates values of rho or del-squared rho etc.
                for a grid of points in a user-specified plane.
                This is a vectorized version of old GRID.

CONTOR.SRC    - displays the grid of values from GRIDV in the form of a
                contour map.
 
RELIEF.SRC    - displays the grid of values from GRIDV in the form of
                a relief map.

CUBEV.SRC     - calculates values of rho or del-squared rho for a cube of 
                points. This a vectorized version of old CUBE.

ENVELOPE.SRC  - displays output from CUBEV.




           EXAMPLE INPUT AND OUTPUT FILES


C4H4.WFN      -  Example wavefunction file for the tetrahedrane molecule.

HCO2.WFN      -  Example wavefunction file for the formate anion.

C4H4.COM      -  Example Gaussian 92 input file for tetrahedrane.

HCO2.COM      -  Example Gaussian 92 input file for the formate anion.

C4H4.CRT      -  Output from EXT94b for tetrahedrane.

C4H4_C1.INP   -  Input file for PROAIMV (a carbon atom in tetrahedrane)
                 (please see PROAIMV.MAN)
   
C4H4_C1.INT   -  Output file from PROAIMV (a carbon atom in 		     
		 tetrahedrane)

ATOMIC.PROPS  -  Description of the output from PROAIMV

HCO2.DBT      -  Input file for BUBBLE

HCO2.BUB      -  Output file from BUBBLE

C4H4.INF      -  Input file for GRIDV

C4H4_QUB.INF  -  Input file for CUBEV

C4H4.VEC      -  Input files to GRIDVEC or SCHUSS for tetrahedrane
C4H4MG.VEC       (please see GRAPHICS.TXT) 

AIMPAC.LIS    -  This file

GRAPHICS.TXT  -  Discription of the graphic interface.

HCO2.PFL

HCO2.PRO

            
                 MANUAL PAGES

EXT94b.MAN
PROAIMV.MAN
BUBBLE.MAN
GRDVEC.MAN
SCHUSS.MAN
GRIDV.MAN
CONTOR.MAN
RELIEF.MAN
CUBEV.MAN
ENVELOPE.MAN
PROFIL.MAN