Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
>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