[Columbus] ciudg to do single reference CI (CIS)

[Felix Plasser]

Dear Spiridoula, 

I think the trick is that you have to set it up like an MR-CIS with some active space and then modify the occmin for in cidrtin in away that recovers SR-CIS. 

-Felix 



Sent from my phone.

-------- Ursprüngliche Nachricht --------
Von: Hans Lischka <hans.lischka at univie.ac.at> 
Datum:04.11.2017  09:20  (GMT+01:00) 
An: columbus at lists.osc.edu 
Cc:  
Betreff: Re: [Columbus] ciudg to do single reference CI (CIS) 

Dear Spiridoula,

Could you please provide a bit more information about the calculation. 
Was it an closed shell or open shell? Could you please send us the a tar 
file with the inputs and outputs, this would make things easier.

Thank you, Hans

On 11/3/2017 11:09 PM, SPIRIDOULA MATSIKA wrote:
> 
> Dear Columbus colleagues,
> 
> I have tried to make Columbus do a CIS calculation using a single 
> reference. It seems to me that it cannot be done. I have tried to use
>   IVMODE = 0
> ISTRT = 1
> to generate initial vectors from both z and y walks but this has not 
> worked. Is there a way to do such calculation?
> 
> Thank you,
> Spiridoula
> 
> 
> 
> Spiridoula Matsika
> Professor of Chemistry
> Department of  Chemistry
> Temple University
> 1901 N.13th Street
> 242 Beury Hall
> Philadelphia, PA 19122
> 
> Phone: 215 204 7703
> Fax: 215 204 1532
> smatsika at temple.edu <mailto:smatsika at temple.edu>
> 
> 
> 
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu
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> 

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