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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)