general keywords

 

$rpacor n

The maximum amount of core memory to be allocated for the storage of trial vectors is restricted to n MB. If the memory needed exceeds the threshold given by $rpacor, a multiple pass algorithm will be used. However, especially for large cases, this will increase computation time significantly. The default is 200MB.

$spectrum unit

The calculated excitation energies and corresponding oscillator strengths are appended to a file named 'spectrum'. Possible values of unit are eV, nm and cm^-1 or rcm. If no unit is specified, excitation energies are given in a.u.

$cdspectrum unit

The calculated excitation energies and corresponding rotatory strengths are appended to a file named 'cdspectrum'. unit can have the same values as in $spectrum.

$start vector generation e

Flag for generation of UHF start MOs in a triplet instability calculation. The option will become effective only if there are triplet instabilities in the totally symmetric IRREP. The optional real number e specifies the approximate second order energy change in a.u. (default: 0.1).

$velocity gauge

Enables calculation of dipole polarizability/rotatory dispersion in the velocity gauge. Active only for pure DFT (no HF exchange).

$\parbox{0.5\textwidth}{\raggedright{\ttfamily \$sum rules} {\itshape unit \\ list of frequencies}}$

Enable calculation of oscillator and rotatory strength sum rules at frequencies specified by list of frequencies in unit unit (see $scfinstab dynpol). Note that the sums will be taken only over the states specified in $soes.

$rpaconv n

the vectors are considered as converged if the Euclidean residual norm is less than 10^-n. Larger values of n lead to higher accuracy. The default is a residual norm less than 10^-5.

$escfiterlimit n

Sets the upper limit for the number of Davidson Iterations to n. Default is n = 25.