| oeprop(1) | oeprop(1) |
oeprop - One-Electron Property Program
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.
Mulliken population analysis
Recurrence relations for one-electron integrals over Cartesian Gaussian functions.
Fundamental physical constants and conversion factors.
input.dat - Input file
PSIF_CHKPT - Checkpoint file
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
Most of the keywords are not necessary for routine tasks. The following keywords are valid:
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;
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 = 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.
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.
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.
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.
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 |