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

[Thomas Mueller]

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
Fax:    +49-2461-61-6656
E-mail: th.mueller at fz-juelich.de
WWW:    http://www.fz-juelich.de/jsc/

JSC is the coordinator of the
John von Neumann Institute for Computing (NIC)
and member of the
Gauss Centre for Supercomputing (GCS)
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