[molpro-user] Ambiguity in labelling of matrix elements in MCSCF

[Andy May]

Lorenzo,

Regarding the enhancement request, Prof. Werner has made an enhancement 
bug report (3644) to implement this at some point in the future.

Best wishes,

Andy

On 19/03/12 13:31, Lorenzo Lodi wrote:
> I have a question (and possible feature request) concerning the
> labelling of states.
> Consider, for example, this state-averaged calculation of 5 low-lying
> states the OH radical:
>
> ***, Calculation of the OH radical for MOLPRO 2010
> r=1.85
> geometry={O; H, O, r}
> basis=cc-pVDZ
>
> {CASSCF; OCC, 4,1,1,0; CLOSED,1,0,0,0; FROZEN, 0,0,0,0;
> WF, ELEC=9, SYM=2, SPIN=1; LQUANT, 1; WF, ELEC=9, SYM=3, SPIN=1;
> LQUANT,1; ! Two degenerate components of the ground "X doublet PI" state
> WF, ELEC=9, SYM=1, SPIN=1;LQUANT, 0 ! State "A doublet Sigma+"
> WF, ELEC=9, SYM=1, SPIN=1; STATE,1; LQUANT, 2; WF, ELEC=9, SYM=4,
> SPIN=1; LQUANT, 2 ! Two degenerate components of the "1 doublet DELTA"
> state
> WF, ELEC=9, SYM=4, SPIN=3; STATE,1; LQUANT, 0 ! The "1 quadruplet
> SIGMA-" state
> WF, ELEC=9, SYM=2, SPIN=3; LQUANT, 1; WF, ELEC=9, SYM=3, SPIN=3;
> LQUANT,1 ! Two degenerate components of the "1 quadruplet PI" state
> TRAN, LX, LY, LZ
> }
>
> The problem is that, in the output, different states receive exactly the
> same labels. More specifically:
> -states "A doublet Sigma+" and "1 doublet Delta_{xx-yy}" are both called
> "1.1"
> -states "1 doublet Delta_xy" and "1 quartet Sigma-" are both called "1.4"
>
> This makes it difficult to tell which is which. For example, I get
> !MCSCF trans <1.1|LX|1.3> 0.923014720972i
> !MCSCF trans <1.1|LX|1.3> -0.152058834585i
> !MCSCF trans <1.4|LX|1.2> -0.152058834585i
> !MCSCF trans <1.2|LX|1.4> 0.977906055030i
>
> I can only tell from the degeneracies that the "1.1" in the first line
> is "A doublet Sigma+" while in the second line is "1 doublet
> Delta_{xx-yy}".
> Similarly the matrix elements in the last two lines can be identified
> only by looking at the degeneracies.
> It would be nice to have in the output also the values of SPIN and
> LQUANT, say like this
> !MCSCF trans <1.1, SPIN=1, LQUANT=0|LX|1.3, SPIN=1, LQUANT=1>
> 0.923014720972i
>
> This would make it much easier to grep the result without having to
> scrutinize them... Or maybe I am missing something here?
>
>
> Lorenzo
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user