<div dir="ltr"><div><div><div>Dear Felix,<br><br></div>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.<br><br></div>With Regards,<br></div>AKSHAYA KUMAR RAUTA.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 18 December 2015 at 19:49, <span dir="ltr"><<a href="mailto:columbus-request@lists.osc.edu" target="_blank">columbus-request@lists.osc.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Columbus mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Problem in ci gradient calculation using MRCIS level<br>
method (Felix Plasser)<br>
2. Re: Error in non-adiabatic couplings calculation (Felix Plasser)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 18 Dec 2015 15:19:15 +0100<br>
From: Felix Plasser <<a href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>><br>
To: <a href="mailto:columbus@lists.osc.edu">columbus@lists.osc.edu</a><br>
Subject: Re: [Columbus] Problem in ci gradient calculation using MRCIS<br>
level method<br>
Message-ID: <<a href="mailto:567415E3.4030709@univie.ac.at">567415E3.4030709@univie.ac.at</a>><br>
Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br>
<br>
Hi, this is some weird problems with orbital resolutions. What kind of<br>
active spaces are you using for the MCSCF and MR-CIS jobs? And what is<br>
the orbital resolution in mcscfin (the FCIORB keyword)?<br>
<br>
Is the mcscf converged?<br>
<br>
-Felix<br>
<br>
On 12/16/2015 01:17 PM, Akshayakumar Rauta wrote:<br>
> Dear Thomas,<br>
><br>
> Thank you, but when i opened the cigrdls file i could not find any<br>
> clue, so here i attached the cigrdls file of WORK directory<br>
> .<br>
> With Regards,<br>
><br>
> Akshaya Kumar Rauta<br>
><br>
> On 16 December 2015 at 15:30, Thomas Mueller <<a href="mailto:th.mueller@fz-juelich.de">th.mueller@fz-juelich.de</a><br>
> <mailto:<a href="mailto:th.mueller@fz-juelich.de">th.mueller@fz-juelich.de</a>>> wrote:<br>
><br>
> On Tue, 15 Dec 2015, Akshayakumar Rauta wrote:<br>
><br>
> Dear COLUMBUS users,<br>
> while calculating non adiabatic coupling and ci gradient at<br>
> MRCIS level i found that the the non adiabatic coupling vector<br>
> is calculated but the GRADIENT is not calculated and gave a<br>
> message<br>
> "cannot open file: bummer in cigrd.x"<br>
><br>
> please suggest me how to overcome the problem<br>
><br>
><br>
><br>
> Dear Akshaya Kumar,<br>
><br>
> since the problem occurred in cigrd.x please have<br>
> look at WORK/cigrdls and check what it complains<br>
> about.<br>
><br>
> Regards,<br>
><br>
> Thomas<br>
><br>
><br>
><br>
> -----------------------------------------------------------<br>
> Dr. Thomas Mueller<br>
> Institute for Advanced Simulation (IAS)<br>
> Juelich Supercomputing Centre (JSC)<br>
><br>
> Phone: +49-2461-61-3175<br>
> Fax: +49-2461-61-6656<br>
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><br>
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<br>
--<br>
Felix Plasser<br>
Institute for Theoretical Chemistry<br>
University of Vienna<br>
W?hringerstr. 17/404<br>
1090 Wien<br>
<a href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a><br>
<a href="http://homepage.univie.ac.at/felix.plasser/" rel="noreferrer" target="_blank">http://homepage.univie.ac.at/felix.plasser/</a><br>
Tel.: +43-1-4277-52757<br>
<br>
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Message: 2<br>
Date: Fri, 18 Dec 2015 15:21:34 +0100<br>
From: Felix Plasser <<a href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>><br>
To: <a href="mailto:columbus@lists.osc.edu">columbus@lists.osc.edu</a><br>
Subject: Re: [Columbus] Error in non-adiabatic couplings calculation<br>
Message-ID: <<a href="mailto:5674166E.8020803@univie.ac.at">5674166E.8020803@univie.ac.at</a>><br>
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<br>
Hi, if you send me the input files, then I can take a look at it.<br>
<br>
-Felix<br>
<br>
On 12/16/2015 04:03 AM, <a href="mailto:guanyafu@dicp.ac.cn">guanyafu@dicp.ac.cn</a> wrote:<br>
> Hello Everyone,<br>
><br>
> I am trying to calculate the non-adiabatic couplings of three 2A''<br>
> states of HO2 system.<br>
><br>
> The MCSCF and MRCI converged and the gradients of each states were<br>
> computed successfully. But when calculating the couplings, an error<br>
> occured.<br>
><br>
> === runls ===<br>
> ---- Computing 3 couplings ----<br>
><br>
><br>
> -------- NAD. COUPLING for DRT:1 STATE:1 AND DRT:1 STATE:2 --------<br>
> opening file =ciudgls<br>
> opening file =ciudgls<br>
> extracted: energy1= -148.2827752215 energy2=-148.1006227547<br>
> deltae=-0.182152466800005<br>
> starting cigrd.x -m 2700 at Fri Dec 11 02:02:46 CST 2015<br>
><br>
> -------------------- cigrd.x ------------------------<br>
> Total energy (ciudg) : -0.000000000033<br>
> Effective energy : -0.000000006980<br>
> Delta E : 0.000000006947<br>
> ---------------------------------------------------<br>
> starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015<br>
><br>
> -------------------- tran.x ------------------------<br>
> ---------------------------------------------------<br>
> starting dalton.x -m 2700 > abacusls at Fri Dec 11 02:02:47 CST 2015<br>
><br>
> -------------------- dalton.x ------------------------<br>
> Nuclear repulsion energy: 38.4681830809<br>
><br>
> Irred. repr. : A ' A "<br>
> # orbitals : 39 16<br>
> ---------------------------------------------------<br>
><br>
> Calculating the Dx(r,s) term of D[CSF] nonadiabatic coupling term.<br>
> starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015<br>
><br>
> *** Error occured! ***<br>
><br>
> allocate: status= 0<br>
> end of cigrd<br>
> prnopt= 0<br>
> end of tran<br>
> SKIPPING TWOEXP ....<br>
> IGNORING BNDCHK<br>
> *** End of DALTON calculation ***<br>
> prnopt= 0<br>
> bummer (fatal): tran1e: from sifr1x, ierr=-3<br>
> bummer<br>
><br>
><br>
> How can I solve this problem?<br>
><br>
> Thanks!<br>
><br>
> Yafu Guan<br>
><br>
><br>
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<br>
--<br>
Felix Plasser<br>
Institute for Theoretical Chemistry<br>
University of Vienna<br>
W?hringerstr. 17/404<br>
1090 Wien<br>
<a href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a><br>
<a href="http://homepage.univie.ac.at/felix.plasser/" rel="noreferrer" target="_blank">http://homepage.univie.ac.at/felix.plasser/</a><br>
Tel.: +43-1-4277-52757<br>
<br>
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</blockquote></div><br></div>