Re: CCL:questions
Dear Dr. Jingzhong GUO,
Your problem can be solved by using ACES II program, which has two-determinant
coupled cluster method and many other "tricks" for computations of
highly
correlated systems and excited states. If you are interested in details
contact Prof. Bartlett group at aces2-: at :-qtp.ufl.edu or visit the ACES II
web site: http://qtp.ufl.edu/Aces2/
The details of two-determinant CC methods are in Balkova & Bartlett,
CPL, 193 (1992) 364. Some recent applications for the linear open-shell
singlet systems are in Korkin, Bartlett at al in JPC, 100 (1996) 5702.
Anatoli Korkin
>
>
> Hello CCL:
>
> Recently, we are interested in the reactions of some diatomic species
> such as NH, NF, PH, PF, etc. For these species with pi-2 confuguration, the
> ground state is 'X triplet-SIGMA', the lowest singlet state is 'a
> singlet-DELTA'. When computing the singlet state using Gaussian92 program
> directly, it seems that the state we obtained is the second singlet state
('b
> singlet-SIGMA'). I would like to know the calculating method to obtain the
> geometries and energies of these species in the lowest singlet state ('a
> singlet-DELTA'). Can I use Gaussian-2 theory to deal with these singlet
states?
> What is input for such a calculatin?
>
> Dr. Jingzhong GUO
> Department of Chemistry
> Shandong University
> Jinan 250100
> P. R. China
> Email: guojz-: at :-sdunetsv2.sdu.edu.cn or jz_guo-: at
:-hotmail.com
>
>
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