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aimpac.lis
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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