[ADF-LIST] Problems Regarding ETS-NOCV

Sriman De srimandechemistry at gmail.com
Fri Apr 14 07:53:05 CEST 2017

Dear ADF Users,
        Recently, we are facing problem while doing ETS-NOCV for
N-heterocyclic carbene-stabilized C2 molecule [(NHC)2C2]. The whole
molecule and (NHC)2 fragment are in singlet electronic states but one
fragment ( C2 fragment) stays in higher excited singlet state ( term symbol
1Δg). How can we incorporate higher excited singlet case for particular
that fragment in our input file so that we can get the corresponding
electrostatic
interaction, Pauli repulsion, and orbital interaction between the two
fragments?

-- 
With regards,
Sriman De
IISER-Kolkata
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