[Columbus] Columbus Digest, Vol 66, Issue 7
Hans Lischka
hans.lischka at univie.ac.at
Thu Dec 24 23:04:42 EST 2015
You have to have as many states in the state-averaging as you use for
the nonadiabatic couplings, is that correct?
On 12/22/2015 2:50 AM, Akshayakumar Rauta wrote:
> Dear columbus users
>
> i found that when the state average is increased the GRADIENTS and the
> nonadiabatic couplings are calculated.
>
> With Regards,
>
> AKSHAY
>
> On 19 December 2015 at 19:43, Akshayakumar Rauta
> <akshayarauta25 at gmail.com <mailto:akshayarauta25 at gmail.com>> wrote:
>
> Dear Felix,
>
> Thank you, i found that the mcscf is converged, and this type of
> problem arising when calculating nonadiabatic coupling along the
> potential energy surface of product region, where the two surfaces
> are adiabatically correlated, and the energy difference is less
> than 0.02eV between the surfaces.
>
> With Regards,
> AKSHAYA KUMAR RAUTA.
>
> On 18 December 2015 at 19:49, <columbus-request at lists.osc.edu
> <mailto:columbus-request at lists.osc.edu>> wrote:
>
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> Today's Topics:
>
> 1. Re: Problem in ci gradient calculation using MRCIS level
> method (Felix Plasser)
> 2. Re: Error in non-adiabatic couplings calculation (Felix
> Plasser)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 18 Dec 2015 15:19:15 +0100
> From: Felix Plasser <felix.plasser at univie.ac.at
> <mailto:felix.plasser at univie.ac.at>>
> To: columbus at lists.osc.edu <mailto:columbus at lists.osc.edu>
> Subject: Re: [Columbus] Problem in ci gradient calculation
> using MRCIS
> level method
> Message-ID: <567415E3.4030709 at univie.ac.at
> <mailto:567415E3.4030709 at univie.ac.at>>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> 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>
> > <mailto: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
> > Fax: +49-2461-61-6656
> > E-mail: th.mueller at fz-juelich.de
> <mailto:th.mueller at fz-juelich.de>
> <mailto:th.mueller at fz-juelich.de
> <mailto: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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> >
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> >
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> >
> >
> >
> >
> > _______________________________________________
> > Columbus mailing list
> > Columbus at lists.osc.edu <mailto:Columbus at lists.osc.edu>
> > https://lists.osu.edu/mailman/listinfo/columbus
>
> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> W?hringerstr. 17/404
> 1090 Wien
> felix.plasser at univie.ac.at <mailto:felix.plasser at univie.ac.at>
> http://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52757
>
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> ------------------------------
>
> Message: 2
> Date: Fri, 18 Dec 2015 15:21:34 +0100
> From: Felix Plasser <felix.plasser at univie.ac.at
> <mailto:felix.plasser at univie.ac.at>>
> To: columbus at lists.osc.edu <mailto:columbus at lists.osc.edu>
> Subject: Re: [Columbus] Error in non-adiabatic couplings
> calculation
> Message-ID: <5674166E.8020803 at univie.ac.at
> <mailto:5674166E.8020803 at univie.ac.at>>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> Hi, if you send me the input files, then I can take a look at it.
>
> -Felix
>
> On 12/16/2015 04:03 AM, guanyafu at dicp.ac.cn
> <mailto:guanyafu at dicp.ac.cn> wrote:
> > Hello Everyone,
> >
> > I am trying to calculate the non-adiabatic couplings of
> three 2A''
> > states of HO2 system.
> >
> > The MCSCF and MRCI converged and the gradients of each
> states were
> > computed successfully. But when calculating the couplings,
> an error
> > occured.
> >
> > === runls ===
> > ---- Computing 3 couplings ----
> >
> >
> > -------- NAD. COUPLING for DRT:1 STATE:1 AND DRT:1 STATE:2
> --------
> > opening file =ciudgls
> > opening file =ciudgls
> > extracted: energy1= -148.2827752215 energy2=-148.1006227547
> > deltae=-0.182152466800005
> > starting cigrd.x -m 2700 at Fri Dec 11 02:02:46 CST 2015
> >
> > -------------------- cigrd.x ------------------------
> > Total energy (ciudg) : -0.000000000033
> > Effective energy : -0.000000006980
> > Delta E : 0.000000006947
> > ---------------------------------------------------
> > starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015
> >
> > -------------------- tran.x ------------------------
> > ---------------------------------------------------
> > starting dalton.x -m 2700 > abacusls at Fri Dec 11 02:02:47
> CST 2015
> >
> > -------------------- dalton.x ------------------------
> > Nuclear repulsion energy: 38.4681830809
> >
> > Irred. repr. : A ' A "
> > # orbitals : 39 16
> > ---------------------------------------------------
> >
> > Calculating the Dx(r,s) term of D[CSF] nonadiabatic
> coupling term.
> > starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015
> >
> > *** Error occured! ***
> >
> > allocate: status= 0
> > end of cigrd
> > prnopt= 0
> > end of tran
> > SKIPPING TWOEXP ....
> > IGNORING BNDCHK
> > *** End of DALTON calculation ***
> > prnopt= 0
> > bummer (fatal): tran1e: from sifr1x, ierr=-3
> > bummer
> >
> >
> > How can I solve this problem?
> >
> > Thanks!
> >
> > Yafu Guan
> >
> >
> > _______________________________________________
> > Columbus mailing list
> > Columbus at lists.osc.edu <mailto:Columbus at lists.osc.edu>
> > https://lists.osu.edu/mailman/listinfo/columbus
>
> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> W?hringerstr. 17/404
> 1090 Wien
> felix.plasser at univie.ac.at <mailto:felix.plasser at univie.ac.at>
> http://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52757
>
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