Normally, no further input is needed. However, some defaults can be changed using
the EOMPAR directive:
EOMPAR, key1=value1, key2=value2,...
where the following keywords key are possible:
- Maximum value of expansion vectors per state in Davidson procedure (default 20).
- Number of singly excited configurations to be included in initial Hamiltonian (default 20; the configurations are ordered according to their energy).
Sometimes INISINGL should be put to zero in order to catch states dominated by double excitations.
- Number of doubly excited configurations to be included in initial Hamiltonian (default 10).
- Maximum number of excited configurations to be included in initial Hamiltonian. By default, .
- Maximum number of iterations in EOM-CCSD (default 50).
- Maximum number of extra configurations allowed to be included in initial Hamiltonian (default 0).
In the case of near degeneracy it is better to include a few extra configurations to avoid a slow convergence.
- If set to 0, non-local calculation (default).
EOMLOCAL=1 switchs on the local module (experimental!).
- Number of CSFs included in initial Hamiltonian, used only
if INISINGL and INIDOUBL are both zero.
All keywords can be abbreviated by at least four characters.