Dear NWchem users,
I'm trying to do casscf calculation with rohf vectors.
here is my input file.
set tolguess 1e-7
scf
ROHF
THRESH 1.0e-8
doublet
maxiter 2000
VECTORS output uhf.movecs
end
task scf
MCSCF
VECTORS input uhf.movecs output mcscf.movecs
ACTIVE 14
ACTELEC 11
MULTIPLICITY 2
end
task MCSCF
but while calculating, I got detci: cannot create CI vector messages after Orbital symmetry Irreps calculation step.
here is my error messages
%%%%% MacroIteration 1 %%%%%
detci: cannot create CI vector 0
------------------------------------------------------------------------ detci: cannot create CI vector 0
------------------------------------------------------------------------
detci: cannot create CI vector 0
------------------------------------------------------------------------
------------------------------------------------------------------------
detci: cannot create CI vector 0
current input line :
33: task MCSCF
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------ ------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
Could you help this problem..?
Thank you for the help
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