Section &PROP ...&END

This section contains the information related to the calculation of properties.

PROJECT WAVEFUNCTION

The wavefunctions are projected on
atomic orbitals. The projected wavefunctions are then used to calculate atomic populations and bond orders. The atomic orbitals have to be specified in the file ATWFN, which is found in the pseudo-potential library directory.

POPULATION ANALYSIS [MULLIKEN,DAVIDSON,n-CENTER]

The type of population analysis that is performed with the projected wavefunctions. Lowdin charges are given with both options. For the Davidson analysis [31] the maximum complexity can be specified with the keyword n-CENTER. Default for n is 2, terms up to 4 are programmed. For the Davidson option one has to specify the number of atomic orbitals that are used in the analysis. For each species one has to give this number on the next line.

n-CENTER CUTOFF

The cutoff for printing the n-center shared electron numbers is read from the next line. All one and two center terms are printed.

WAVEFUNCTION {RESTART, LATEST, KSORB}

The wavefunctions are are read either from the file RESTART or the latest restart file. If KSORB is specified, the total number of wavefunctions that should be read has to be given on the next line. Default is LATEST if another run option was specified (e.g. KOHN-SHAM ENERGIES or OPTIMIZE WAVEFUNCTION) and RESTART in the other case.

COORDINATES {RESTART, LATEST}

The coordinates are read either from the file RESTART or the latest restart file. Default is LATEST if another run option was specified (e.g. KOHN-SHAM ENERGIES or OPTIMIZE WAVEFUNCTION) and RESTART in the other case.

OPTIMIZE SLATER EXPONENTS

The exponents for a given Slater basis are optimized. This only works in a reasonable way for single zeta basissets.

LOCALIZE

Localize the molecular orbitals as defined through the atomic basis set. The same localization transformation is then applied also to the wavefunctions in the plane wave basis. These wavefunction can be printed with the keyword RHOOUT specified in the section &CPMD ...&END.

NO PRINT [ORBITALS]

Do not print the wavefunctions in the atomic basis set.

DIPOLE MOMENT

Calculate the dipole moment. This is only implemented for simple cubic and fcc supercells.

LOCAL DIPOLE

Calculate numloc local dipole moments. numloc is read from the next line followed by two numloc lines with the format:
xmin ymin zmin
xmax ymax zmax

EXCITED DIPOLE

Calculate the difference of dipole moments between the ground state density and a density generated by differently occupied Kohn-Sham orbitals. On the next line the number of dipole moments to calculate and the total number orbitals has to be given. On the following lines the occupation of the states for each calculation has to be given. By default the dipoles are calculated by the method used for the DIPOLE MOMENT option and the same restrictions apply. If the LOCAL DIPOLE option is specified the dipole moment differences are calculated within the same boxes.