Alex Granovsky
gran@classic.chem.msu.su
the important option here is the logical varuable PURES in $DET group.
When set to .true. (the default value), it filters out states
of multiplicity specified in the $CONTRL group. In ypur case,
wstate would refer to singlet states only and should be specified
as follows:
NSTATE=3 wstate(1)=1,1
When set to .false. no filtering is performed so indeed wstate
should be specified as Thom already suggested. In addition, I'd
recommend to activate state tracking just in case (ntrack=3 in $MCSCF).
Hope this helps,
Alex
On Wed Mar 1 '17 0:11am, Thomas Pijper wrote
--------------------------------------------
>Dear Evgeniy,
>NSTATE merely selects the number of CI states to take into consideration. It does not specify which states to average over. Instead, the WSTATE keyword can be used for this.
>As an example, if the first three states are of the multiplicities [singlet, triplet, singlet] and you would like to average over the two singlet states, specify the following:
NSTATE=3 WSTATE(1)=1,0,1
>Hope this helps.
>
>
>Kind regards,
>Thom
>On Mon Feb 27 '17 9:38pm, GrEv wrote
>------------------------------------
>>Thanks for your response. Yes I set NSTATE to 2, because I want to do SA2-CASSCF(2,2) averaging over two singlet states S0 and S1. But this seems to be not possible with cistep=guga, because ISPIN doesn't work here, and without ISPIN one cannot select two singlet states, as the second state (after S0) is a triple.
>>Best regards,
>>Evgeniy
>>On Sat Feb 25 '17 10:29pm, Alex Granovsky wrote
>>-----------------------------------------------
>>>Hello,
>>>the ISPIN option works only with iterative Davidson eigensolver.
>>>With CASSCF(2,2) and alike, Hamiltonian matrix is tiny and is
>>>diagonalized directly using one of available diagonalization
>>>routines rather than iteratively, so that the ISPIN option is
>>>ignored.
>>>My guess is that you set NSTATE to 2 and got two states,
>>>namely lowest singlet and lowest triplet. This is why program
>>>complains (as it needs two singlet states). Use NSTATE=3 and
>>>you'll get two singlets and a triplet state.
>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>
>>>
>>>On Fri Feb 24 '17 2:18pm, GrEv wrote
>>>------------------------------------
>>>>Hello,
>>>>I have a question related to a SA2-CAS(2,2) calculation using cistep=ALDET and ISPIN=0.
>>>>I am interested in two singlet states, S0 and S1. Even with NSTGSS=4
>>>>the calculation crashes with the error:
>>>> ***** ERROR *****
>>>> THIS RUN FOUND 1 CI EIGENVECTORS WITH S= 0.00,
>>>> BUT YOU REQUESTED STATE AVERAGING OF 2 ROOTS.
>>>> PLEASE EXAMINE YOUR CHOICE OF -NSTATE- INPUT DATA.
>>>>So, I wonder if cistep=ALDET can be used in such a case, or only cistep=GUGA works here?
>>>>Best regards,
>>>>Evgeniy