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You have to have as many states in the state-averaging as you use
for the nonadiabatic couplings, is that correct?<br>
<br>
On 12/22/2015 2:50 AM, Akshayakumar Rauta wrote:
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<div>Dear columbus users<br>
<br>
</div>
i found that when the state average is increased the
GRADIENTS and the nonadiabatic couplings are calculated.<br>
<br>
</div>
</div>
With Regards,<br>
<br>
</div>
AKSHAY<br>
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<div>
<div> </div>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On 19 December 2015 at 19:43,
Akshayakumar Rauta <span dir="ltr"><<a
href="mailto:akshayarauta25@gmail.com" target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:akshayarauta25@gmail.com">akshayarauta25@gmail.com</a></a>></span>
wrote:<br>
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.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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="HOEnZb">
<div class="h5">
<div class="gmail_extra"><br>
<div class="gmail_quote">On 18 December 2015 at 19:49,
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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"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a></a>><br>
To: <a href="mailto:columbus@lists.osc.edu"
target="_blank">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"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:567415E3.4030709@univie.ac.at">567415E3.4030709@univie.ac.at</a></a>><br>
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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"
target="_blank">th.mueller@fz-juelich.de</a><br>
> <mailto:<a
href="mailto:th.mueller@fz-juelich.de"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:th.mueller@fz-juelich.de">th.mueller@fz-juelich.de</a></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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> John von Neumann Institute for Computing
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>
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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"
target="_blank">felix.plasser@univie.ac.at</a><br>
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href="http://homepage.univie.ac.at/felix.plasser/"
rel="noreferrer" target="_blank"><a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a></a><br>
Tel.: +43-1-4277-52757<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 18 Dec 2015 15:21:34 +0100<br>
From: Felix Plasser <<a
href="mailto:felix.plasser@univie.ac.at"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a></a>><br>
To: <a href="mailto:columbus@lists.osc.edu"
target="_blank">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"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:5674166E.8020803@univie.ac.at">5674166E.8020803@univie.ac.at</a></a>><br>
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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"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:guanyafu@dicp.ac.cn">guanyafu@dicp.ac.cn</a></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"
target="_blank">felix.plasser@univie.ac.at</a><br>
<a
href="http://homepage.univie.ac.at/felix.plasser/"
rel="noreferrer" target="_blank"><a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a></a><br>
Tel.: +43-1-4277-52757<br>
<br>
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