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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:
- MAXDAV=nv
- Maximum value of expansion vectors per state in Davidson procedure (default 10).
- INISINGL=ns
- Number of singly excited configurations to be included in initial Hamiltonian (default 20; the configurations are ordered according to their energy)
- INIDOUBL=nd
- Number of doubly excited configurations to be included in initial Hamiltonian (default 10)
- INIMAX=nmax
- Maximum number of excited configurations to be included in initial Hamiltonian. By default,
.
- MAXITER=itmax
- Maximum number of iterations in eom-ccsd (default 20).
- MAXEXTRA=maxex
- 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.
INIMAX is used only if INISINGL and INIDOUBL are both zero.
All keywords can be abbreviated by at least four characters.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000