From owner-chemistry@ccl.net Thu Oct 27 13:21:00 2011
From: "=?ISO-8859-15?Q?Markus_Sch=FCtz?= schuhtib!A!physik.tu-berlin.de" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: excited state TDDFT
Message-Id: <-45749-111027130553-17902-XbMpU7owIELDtdQTjohdrw+/-server.ccl.net>
X-Original-From: =?ISO-8859-15?Q?Markus_Sch=FCtz?= <schuhtib::physik.tu-berlin.de>
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Date: Thu, 27 Oct 2011 19:05:33 +0200
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Sent to CCL by: =?ISO-8859-15?Q?Markus_Sch=FCtz?= [schuhtib::physik.tu-berlin.de]
Hello,
I tried to calculate the second excited state of adamantane cation (opt
and freq) in TDDFT ( # TD(root=2,NStates=40) b3lyp/cc-pvtz opt
sym=loose). Unfortunately the calculation ended with
'You need to solve for more vectors in order to follow this state.'
So I set the keyword for NStates first to 10 then to 25 and finally also
to 40, but the message is the same.
I tried another way: From a cis calculation I wanted to get the force
contants using them for the TDDFT calculation. But the cis calculation
also ended with the message above (NStates=25). Is it useful to set
NStates much higher or is there another way to do the TDDFT calculation?
By the way, I also tried a cis calculation (# CIS=(Root=2, NStates=40)
hf/cc-pvtz opt(calcFC) freq sym=loose). This delivers the message
'Tx not orthogonal to T.'
I couldn't find any solution for this problem.
Regards,
Markus
--
Markus Sch�tz
Institut f�r Optik und Atomare Physik
AG Dopfer
Sekretariat EW 3-1
Technische Universit�t Berlin
Hardenbergstra�e 36
10623 Berlin
Tel +49 (0)30 314 29808
Raum EW 337
From owner-chemistry@ccl.net Thu Oct 27 18:27:01 2011
From: "Arne Dieckmann adieckma|-|googlemail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: DFT and dispersion
Message-Id: <-45750-111027182542-18148-bQVNL7jnqiiDfdA/hUKhvg^server.ccl.net>
X-Original-From: Arne Dieckmann <adieckma###googlemail.com>
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Date: Thu, 27 Oct 2011 15:25:32 -0700
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Sent to CCL by: Arne Dieckmann [adieckma()googlemail.com]
Dear all,
I am currently dealing with structures which require to compensate for the missing dispersion corrections in DFT. Therefore, I have optimized all geometries with M062X/6-31+G(d,p) as this functional already takes into account medium-ranged dispersion interactions (I know that a larger basis set would be desirable, but the systems size prevents this). However, my suspicion is that also long-ranged dispersion effects are not negligible for my structures. As a consequence, I would like to apply some kind of DFT-DX (X=2, 3) correction by Grimme. Can you tell by your experience if DFT-D2 would change M06-2X geometries significantly or if an additional single point correction to the energy is sufficient? Does it really make sense to add DFT-D3 corrections to M062X energies? Which other functional should I use (B97-D?)? Please note that I am limited to using Gaussian 09 which means I can only use DFT-D2 for optimizations.
Cheers,
Arne
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Dr. Arne Dieckmann
Houk Research Lab
University of California, Los Angeles
email: adieckma#googlemail.com
From owner-chemistry@ccl.net Thu Oct 27 19:02:01 2011
From: "=?UTF-8?B?VmxhZGltaXIgRWxpc2V2c2tpeQ==?= vladimir.elisevsky(-)mail.ru" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL: =?UTF-8?B?UHJlZGljdGluZyBiaW5kaW5nIHRvIG1vbGVjdWxlcyBhZHNvcmJlZCAgb24g?= =?UTF-8?B?YSBzbGlkZQ==?=
Message-Id: <-45751-111027174538-9708-nsoB1ZKJYpcdSYSVns4vlQ||server.ccl.net>
X-Original-From: =?UTF-8?B?VmxhZGltaXIgRWxpc2V2c2tpeQ==?= <vladimir.elisevsky() mail.ru>
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Date: Fri, 28 Oct 2011 01:45:29 +0400
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Sent to CCL by: =?UTF-8?B?VmxhZGltaXIgRWxpc2V2c2tpeQ==?= [vladimir.elisevsky]*[mail.ru]
Hi,
Is it possible to predict relative binding affinities of a small molecule to different RNA olygonucleotides that are bound (adsorbed) on a nitrocellulose slide? Can you share your thoughts or references?
Thank you very much
Vladimir
From owner-chemistry@ccl.net Thu Oct 27 22:21:00 2011
From: "Dr. Lars Goerigk lars.goerigk{}chem.usyd.edu.au" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL:G: DFT and dispersion
Message-Id: <-45752-111027202830-6322-gvYzmRPICXn7A6GVaHdnhA[A]server.ccl.net>
X-Original-From: "Dr. Lars Goerigk" <lars.goerigk]*[chem.usyd.edu.au>
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Date: Fri, 28 Oct 2011 11:28:15 +1100
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Sent to CCL by: "Dr. Lars Goerigk" [lars.goerigk(~)chem.usyd.edu.au]
Dear Arne,
M06-2X was fitted to noncovalently bound systems in their equilibrium
geometries and due to that fit it somehow incorporates medium-range
dispersion interactions. However, as also discussed in the literature,
it is expected that the asymptotic long-range behavior is still not
correct and that it can also benefit from dispersion corrections.
On the issue DFT-D3 in combination with the Minnesota functionals you
can refer to PCCP 2011, 13, 6670. There, the parameters for DFT-D3 for
those functionals were published and discussed.
DFT-D2 parameters for the Minnesota functionals were published by the
Martin group in JPCA 2008, 112, 12868. The s6 had to be smaller than
unity, though, which still does not give the correct asymptotics,
opposed to DFT-D3, where it was fixed to unity.
If you have the Gaussian code available you could try to implement
DFT-D3 (based on the code Stefan Grimme made available on his website).
If you do not have the code, you would have to use DFT-D2. Please note
that in G09 Rev A, DFT-D2 only works with B97-D and omega-B97X-D.
That bug was fixed however and in Rev. B01 and higher you can now also
use DFT-D2 for those functionals, which are mentioned in Grimme's DFT-D2
paper from 2006 (i.e. also for B3LYP, TPSS, PBE, BP86).
You have to use the IOp(3/124=3) then. In combination with IOp33(3=3)
you also get a printout to check, if the correct s6 value was applied.
Other functionals are not supported and I do not know if it is possible
to read in an s6 specified by the user (maybe you should contact the
Gaussian support to find that out). IOp(3/124=1) adds the dispersion
correction to any functional, but only with an s6=1, which is too large
for the Minnesota functionals.
If you can't use M06-2X, you could try TPSS in combination with
D-corrections. Based on publications and my own experience, this gives
very good structures.
Another possibility would be to get ORCA, which is for free. I am not
100% sure if DFT-D3 is already implemented; have a look at the ORCA
website for that.
You could also check if other programs have already implemented DFT-D3.
I hope these information could help you.
With best wishes,
Lars
--
Dr. Lars Goerigk
School of Chemistry
The University of Sydney
Sydney, New South Wales 2006
Australia