[ADF-LIST] Problems Regarding ETS-NOCV

mitoraj mitoraj at chemia.uj.edu.pl
Sat Apr 15 10:40:21 CEST 2017

Dear Sriman De,

you have to first choose the occupation keyword in fragment 
calculations in order
to enforce a right higher state of C2; it will give
you a molecule calculated in a spin-restricted manner
(as the ADF normally does), accordingly, at next stage, the 
fragoccupation keyword shall be
applied in final ETS-NOCV calculations,

try to use mu suggestions; in case of any problems feel free to send
your input files;

good luck, greetings, Mariusz

W dniu 2017-04-14 07:53, Sriman De napisał(a):
> 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?

dr hab. Mariusz Mitoraj
Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
30-060 Krakow, Ingardena 3

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