MOLPRO

30 LOCAL METHODS FOR EXCITED STATES 226
EWEAKPAIR=ewpair Distance criterion for excited state orbital pairs definition (default 5).
ALLSTRONG=allstr
Different possibilities for excited state orbital pairs:
0: [i j] ≤ ewpair, [im] ≤ ewpair, [mn] ≤ ewpair;
1: ∀[i j], ∀[im], [mn] ≤ ewpair;
2: ∀[i j], [im] ≤ ewpair, [mn] ≤ ewpair (default);
where i, j are important orbitals and m, n non-important. More detailed
see Ref. [1].
One can try to improve the convergence of iterative procedures by changing following parameters
PRECOND=prec
HSCAL=hscl
Type of preconditioner in LT-DF-LCC2/ADC(2) and DF-CIS:
0: canonical orbital energies;
3: solving linear equations including diagonal part of (H −F) CIS with
MINRES (default).
Scaling factor for diagonal part of (H − F) CIS matrix in the case of
linear equations preconditioner (default 0.7).
Properties are also activated on the EOM card:
PROPES=prop
TRANES=tran
DENSAVE=rec.ifil
States for which properties (dipole moments) should be calculated,
e.g., PROPES=-3.1+5.1-8.1+15.1 =⇒ 2.1 3.1 5.1 6.1 7.1 8.1
15.1
States for which transition moments should be calculated, syntax like
for properties. Is not implemented for ADC(2) and for triplet states.
Record, where densities calculated for states prop can be saved (for
printing, see 30.4)
30.3 Parameters on LAPLACE card
NPOINTS Number of quadrature points (default (for CC2) 3).
NPOINTS CC2S Number of quadrature points in CC2 in ”search for states” (default 1).
DISTRF
NULLPOINT
Type of distribution function in functional for determination of Laplace
points:
0: integral with f x=1;
4: sum of distributions f x (default).
If larger than zero, use also a Laplace-point with t=0. In case of CC2
is always zero.
30.4 Print options
Setting GPRINT,CIVECTOR=1 prints the ten largest canonical contributions from singles vectors
in each iteration.
For EOMPRINT card:
LOCEOM
POPUL
≥ 0: print eom domain informations
≤ 0: dont print population analysis