[molpro-user] Regardin open shell singlet calculation

Kirk Peterson kipeters at wsu.edu
Thu Mar 5 21:31:38 GMT 2015

Dear Rameswar,

the wf command is the same as any singlet, it's your occ and closed cards that are most important in this case, i.e., you need to have at least 2 open shells



> On Mar 4, 2015, at 8:32 PM, Rameswar Bhattacharjee <rameswarb22 at gmail.com> wrote:
> Dear All,
> I want to perform a single point calculation using "multi" method.Now if my system is open shell singlet than, how I will define my "wf" card for the system?  Any suggestion will be highly appreciated.Thank you
> -- 
> ---------------------------------------------------------------------------------------------
> "The man who makes no mistakes does not usually make anything."
>                                   Edward John Phelps (1822-1900)
> ---------------------------------------------------------------------------------------------
> Rameswar Bhattacharjee
> Junior Research Fellow
> Dept. of Spectroscopy
> Indian Association for the Cultivation of Science
> Jadavpur, Kolkata-32
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