Ubuntu Manpage: oeprop - One-Electron Property Program

NAME

       oeprop - One-Electron Property Program

DESCRIPTION

       The  program  oeprop  computes expectation values of one-electron property operators using a one-particle
       density matrix computed from an eigenvector in PSIF_CHKPT or read  in  from  an  external  file.   It  is
       currently  capable  of  performing  Mulliken  population  analysis,  computing electric multipole moments
       through octopole, electrostatic properties at atomic centers (electrostatic  potential,  electric  field,
       electric  field  gradient,  electron  and spin density, dipolar anisotropic contribution to the hyperfine
       coupling constants), electron and spin density, electron and spin density gradient, Laplacian of electron
       and spin densities, electrostatic potential over an arbitrary two-dimensional (planar) rectangular  grid,
       and  molecular  orbitals  values  over  an  arbitrary  three-dimensional rectangular grid.  Miscellaneous
       capabilities include computation of the relativistic first-order one-electron corrections to  the  energy
       (mass-velocity  and  Darwin  terms), construction of natural molecular orbitals from one-particle density
       read from an external file (NOs can be written to  PSIF_CHKPT)  and  computation  of  spatial  extents  -
       expectation  values of X^2, Y^2, Z^2, and R^2 operators - of total electron density and of individual MOs
       (if READ_OPDM = false) or natural (if READ_OPDM = true) orbitals (MPMAX must be set to  a  value  greater
       than 1 for computing these entities). Spatial extents should be used cautiously, since they depend on the
       reference point.

REFERENCES

       Mulliken population analysis

       1.     Electronic  Population  Analysis  on  LCAO-MO  Molecular Wave Functions.  R. S. Mulliken, J. Chem.
              Phys. 23, 1833 (1955), ibid. 23, 1841 (1955), ibid.  36, 3428 (1962).

       Recurrence relations for one-electron integrals over Cartesian Gaussian functions.

       1.     Efficient recursive computation of molecular integrals over Cartesian Gaussian functions. S. Obara
              and A. Saika, J. Phys. Chem. 84, 3963 (1986).

       Fundamental physical constants and conversion factors.

       1.     CRC Handbook of chemistry and physics. Edited by D. R. Lide. 73rd edition (1992-1993).

FILES REQUIRED

           input.dat        - Input file
           PSIF_CHKPT       - Checkpoint file

FILES UPDATED

           output.dat
           dipmom.dat       -   Dipole moments
           esp.dat          -   Electrostatic potential on a 2D grid
           edens.dat        -   Electron density on a 2D grid
           edgrad.dat       -   Electron density gradient on a 2D grid
           edlapl.dat       -   Laplacian of the electron density on a 2D grid
           sdens.dat        -   Spin density on a 2D grid
           sdgrad.dat       -   Spin density gradient on a 2D grid
           sdlapl.dat       -   Laplacian of the spin density on a 2D grid
           mo.dat           -   Molecular orbital/Density values on a 3D grid
           mo.pov           -   MegaPov input file for rendering an image of mo.dat
           mo.cube          -   Molecular orbital(s) on a 3D grid in Gaussian94 Cube format
           dens.cube        -   Electron/spin density(s) on a 3D grid in Gaussian94 Cube format

INPUT FORMAT

Most of the keywords are not necessary for routine tasks. The following keywords are valid:

WFN = boolean
Type of the wavefunction. This keyword is a "macro" that allows user to set most of the necessary
keywords. The following values are recognized :

WFN = SCF - equivalent to READ_OPDM = false;

WFN = DETCI - equivalent to READ_OPDM = true, OPDM_FILE = 40, OPDM_BASIS = AO, OPDM_FORMAT =
TRIANG;

WFN = CCSD - equivalent to EAD_OPDM = true, OPDM_FILE = 79, OPDM_BASIS = AO, OPDM_FORMAT = TRIANG;

WFN = QVCCD - equivalent to READ_OPDM = true, OPDM_FILE = 76, OPDM_BASIS = SO, OPDM_FORMAT =
TRIANG;

READ_OPDM = boolean
This flag specifies if the one-particle density matrix to be read from disk. Default is false.

OPDM_FILE = integer
Specifies one-particle density matrix file number. Default is 40 (master file). To provide
backward compatibility with the earlier PSI property packages (proper, ciprop, ccprop) special
format of the density file is assumed when OPDM_FILE = 40 (computing properties from CI density -
ciprop compatibility mode) and OPDM_FILE = 79 (computing properties from CC density - ccprop
compatibility mode). As of now, in generic case onepdm must be written in the very beginning of
the file. In the future PSI will have a standard onepdm file.

OPDM_BASIS = string
This option may not exist in the future. As of February 1st, 1998, a standard for the onepdm file
format has not been set. This keyword should be set to either "SO" (read in onepdm matrix in SO
basis) or "AO" (in AO basis). Default is "SO".

OPDM_FORMAT = string
This option may not exist in the future. This keyword should be set to either "TRIANG" (read in
onepdm matrix in lower triangular form) of "SQUARE" (in square form). Default is "TRIANG"

ASYMM_OPDM = boolean
This flag specifies whether one-particle density matrix has to be symmetrized. Must be set to
true if generic non-symmetric onepdm to be read (for example, from a coupled-cluster program).
This keyword is for code development only. Existing PSI CC codes now in use produce symmetric
onepdm, therefore there is no need to use this keyword. Default is false.

ROOT = integer
This specifies which root to do the excited state analysis for. The appropriate one particle
density matrix will be read from disk. Currently implemented for DETCI and DETCAS wavefunctions.

MPMAX = integer
This integer between 1 and 3 specifies the highest electric multipole moment to be computed.

MPMAX = 1 - only electric dipole moment will be computed (default);

MPMAX = 2 - electric dipole and quadrupole moments will be computed; MPMAX = 3 - electric dipole,
quadrupole, and octopole moments will be computed.

MP_REF integer
This parameter specifies the reference point for the electric multipole moments calculation.

MP_REF = 0 (default) or 1 - the center of mass;

MP_REF = 2 - the origin of the space coordinate system;

MP_REF = 3 - the center of electronic charge;

MP_REF = 4 - the center of nuclear charge;

MP_REF = 5 - the center of net charge.

CAUTION : According to classical electrodynamics, the electric 2^(n+1)-pole moment is independent
of the reference point only if the electric 2^(n)-pole moment is vanishing. It means that the
dipole moment will depend on the reference point if the total charge of the system is non-zero. By
analogy, electric quadrupole moment will depend on the reference point if the system possesses
non-zero electric dipole moment, etc.

MP_REF_XYZ = real_vector
This vector specifies the coordinates of the reference point. If this keyword is present in the
input MP_REF keyword will be disregarded.

NUC_ESP = boolean
This flag specifies if electrostatic properties will be computed at the nuclei. Current list
includes electrostatic potential, electric field, electric field gradient, electron and spin
density, and anisotropic constribution to the hyperfine coupling constants (the latter two require
setting SPIN_PROP to true). Default is true.

GRID = integer
Specifies type of property to be evaluated over a grid.

GRID = 0 (default) - compute nothing;

GRID = 1 - electrostatic potential on a two-dimensional grid;

GRID = 2 - electron density (spin density if SPIN_PROP is set to true) on a two-dimensional grid;

GRID = 3 - electron density gradient (spin density gradient if SPIN_PROP is set to true) on a two-
dimensional grid;

GRID = 4 - Laplacian of the electron density (Laplacian of the spin density if SPIN_PROP is set to
true) on a two-dimensional grid. According to the convention used in the field, what actually gets
plotted are the Laplacians taken with negative sign.

GRID = 5 - values of molecular orbitals on a three-dimensional grid.

GRID = 6 - values of the electron density (spin density gradient if SPIN_PROP is set to true) on a
three-dimensional grid.

GRID_FORMAT = string
Specifies in which format the grid output will be produced. Currently, PLOTMTV (default for 2-d
grids), MEGAPOVPLUS (available for 3-d grids), and GAUSSCUBE(default for 3-d grids) are supported.

MO_TO_PLOT = vector
Specifies indices of the molecular orbitals to be computed on the 3-d grid. Indices can be
specified as:

unsigned integer - index in Pitzer ordering (ordered accoring to irreps, not eigenvalues). Ranges
from 1 to the number of MOs.

signed integer - index with respect to Fermi level. +1 means LUMO, +2 means second lowest virtual
orbital, -1 means HOMO, etc.

All indices have to be either unsigned or signed, you can't mix and match, or you will get
unpredictable results. Default is to compute HOMO and LUMO.

GRID_ORIGIN = real_vector
Specifies the origin of the grid. A rectangular grid box which envelops the entire molecule will
be computed automatically if GRID_ORIGIN is missing, however, there is no default for 2-d grids.

GRID_UNIT_X = real_vector
This vector specifies the direction of the first (x) side of the grid. It doesn't have have to be
of unit length. There is no default for 2-d grids.

GRID_UNIT_Y = real_vector
The same for the second (y) side. It doesn't have to be of unit length or even orthogonal to
GRID_UNIT_X. There is no default for 2-d grids.

GRID_XY0 = real_2d_vector
Specifies the coordinates of the lower left corner of the grid rectangle in the 2D coordinate
system defined by GRID_ORIGIN, GRID_UNIT_X, and GRID_UNIT_Y. There is no default.

GRID_XY1 = real_2d_vector
Specifies the coordinates of the upper right corner of the grid rectangle in the 2D coordinate
system defined by GRID_ORIGIN, GRID_UNIT_X, and GRID_UNIT_Y. There is no default.

GRID_XYZ0 = real_3d_vector
Specifies the coordinates of the far lower left corner of the grid box in the 3D coordinate system
defined by GRID_ORIGIN, GRID_UNIT_X, GRID_UNIT_Y, and the cross-product of the latter two. There
is no default.

GRID_XYZ1 = real_3d_vector
Specifies the coordinates of the near upper right corner of the grid box in the 3D coordinate
system defined by GRID_ORIGIN, GRID_UNIT_X, GRID_UNIT_Y, and the cross-product of the latter two.
There is no default.

NIX = integer
The number of grid point along x direction. This parameter has to be greater than 1. Default is
20.

NIY = integer
The same as NIX for y direction. Default is 20.

NIZ = integer
The same as NIX for z direction. Default is 20.

GRID_ZMIN = double
Lower limit on displayed z-values for contour plots of electron density and its Laplacian. Default
is 0.0

GRID_ZMAX = double
Upper limit on displayed z-values for contour plots of electron density and its Laplacian. Default
is 3.0

EDGRAD_LOGSCALE = integer
Controls logarithmic scaling of the produced electron density gradient plot. Turns the scaling off
if set to zero, otherwise the higher value - the stronger the gradient field will be scaled.
Recommended value (default) is 5.

SPIN_PROP = boolean
Flag for computing spin properties (Mulliken population analysis of alpha and beta densities, spin
densities and anisotropic contributions to the hyperfine coupling constants at atomic centers).
Default is false.

PRINT = integer
This is the most important keyword - it determines amount of information printed. The following
values are currently used :

PRINT = 0 - quiet mode - print out essential results only - "compact" results of Mulliken
population analysis, electric multipole moments, and electrostatic properties;

PRINT = 1 (default) - all of the above plus list of tasks to be performed and list of caculation
parameters;

PRINT = 2 - all of the above plus Mulliken AO population matrix and electronic and nuclear
components of electric dipole moment;

PRINT = 3 - all of the above plus density matrix in AO basis and dipole moment integrals in AO
(and SO) basis;

PRINT = 4 - all of the above plus basis set information, natural orbitals in terms of symmetry
orbitals, overlap matrix;

PRINT >= 5 - all of the above plus coupling coefficient vectors, an occupation vector, and a
modified Z-vector in MO basis.

PRINT_NOS = boolean
If WRTNOS = TRUE and this option is also TRUE, the natural orbitals will be printed to output
before they are written to the checkpoint file.

WRTNOS = boolean
If TRUE, the natural orbitals will be written to the checkpoint file.

GRID OUTPUT AND PLOTTING

       Currently, oeprop produces output of two-dimensional grids ready for  plotting  with  a  program  PLOTMTV
       version  1.3.2.  The  program is written by Kenny Toh (ktoh@td2cad.intel.com), software developer for the
       Technology CAD Department, Intel Corp, Santa Clara.  It is a freeware package, and can be downloaded  off
       the Internet.

       Three-dimensional  grids  are  output in format suitable for plotting with a program MegaPov version 0.5.
       This freeware program is a patched version of POV-Ray. It is developed by a number of people, and can  be
       downloaded  off  the Internet (go to http://nathan.kopp.com/patched.htm to find out more info). To render
       an MO or density image, edit (if  necessary)  command  file  mo.pov  created  by  oeprop  ,  and  execute
       megapovplus +Imo.pov For more options run megapovplus -h

                                                  March 30, 2001                                       oeprop(1)