$ridftkeywords, specified above. It is recommended to use well-converged orbitals, specifying
$denconv 1d-7for the ground-state calculation. The input for an escf calculation can be conveniently generated using the ex menu in define, see Section 4.
In an escf run one of the following properties can be calculated: (please note the 'or' in the text, do only one thing at a time.)
1. RPA and time-dependent DFT singlet or triplet or spin-unrestricted excitation energies (HF+RI(DFT))
2. CI singles singlet or triplet or spin-unrestricted excitation energies (HF)
3. Eigenvalues of singlet or triplet or non-real stability matrices (HF+RI(DFT), RHF)
4. Static polarizability and rotatory dispersion tensors (HF+(RI)DFT, RHF+UHF)
5. Dynamic polarizability and rotatory dispersion tensors (HF+(RI)DFT, RHF+ UHF)
$scfinstab dynpol unit
list of frequencies
where unit can be eV, nm, rcm; default is a.u. (Hartree). For example, to calculate dynamic polarizabilities at 590 nm and 400 i nm (i is the imaginary unit):
$scfinstab dynpol nm 590 400 i
The number and symmetry labels of the excited states to be calculated is controlled by the data group $soes. Example:
$soes b1g 17 eu 23 t2g allwill yield the 17 lowest excitations in IRREP b1g, the 23 lowest excitations in IRREP eu, and all excitations in IRREP t2g. Specify
$soes alln; to calculate the n first excitations in all IRREPS. If n is not specified, all excitations in all IRREPS will be obtained.
During an escf run, a system-independent formatted logfile will be constructed for each IRREP. It can be re-used in subsequent calculations (restart or extension of eigenspace or of $rpaconv). An escf run can be interrupted by typing ``touch stop'' in the working directory.