[Columbus] Problem in ci gradient calculation using MRCIS level method

[Felix Plasser]

Hi, this is some weird problems with orbital resolutions. What kind of 
active spaces are you using for the MCSCF and MR-CIS jobs? And what is 
the orbital resolution in mcscfin (the FCIORB keyword)?

Is the mcscf converged?

-Felix

On 12/16/2015 01:17 PM, Akshayakumar Rauta wrote:
> Dear Thomas,
>
> Thank you, but when i opened the cigrdls file i could not find any 
> clue, so here i attached the cigrdls file of WORK directory
> .
> With Regards,
>
> Akshaya Kumar Rauta
>
> On 16 December 2015 at 15:30, Thomas Mueller <th.mueller at fz-juelich.de 
> <mailto:th.mueller at fz-juelich.de>> wrote:
>
>     On Tue, 15 Dec 2015, Akshayakumar Rauta wrote:
>
>         Dear COLUMBUS users,
>         while calculating non adiabatic coupling and ci gradient at
>         MRCIS level i found that the the non adiabatic coupling vector
>         is calculated but the GRADIENT is not calculated and gave a
>         message
>         "cannot open file: bummer in cigrd.x"
>
>         please suggest me how to overcome the problem
>
>
>
>       Dear Akshaya Kumar,
>
>       since the problem occurred in cigrd.x please have
>       look at WORK/cigrdls and check what it complains
>       about.
>
>      Regards,
>
>     Thomas
>
>
>
>     -----------------------------------------------------------
>     Dr. Thomas Mueller
>     Institute for Advanced Simulation (IAS)
>     Juelich Supercomputing Centre (JSC)
>
>     Phone:  +49-2461-61-3175
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>
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>     and member of the
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
felix.plasser at univie.ac.at
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757

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