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

[Akshayakumar Rauta]

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>
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)
>
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> E-mail: th.mueller at fz-juelich.de
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>
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> John von Neumann Institute for Computing (NIC)
> and member of the
> Gauss Centre for Supercomputing (GCS)
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