GrEv
grevgen13@gmail.com
Best regards,
Evgeniy
On Sat Feb 25 '17 10:29pm, Alex Granovsky wrote
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>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