The following papers by Olimpia Lombardi = could also be helpful to understand the general problem we have with = molecular structure and quantum theory:

Found Chem (2019) = https://doi.org/10.1007/s10698-018-9310-2 = and

Found Chem (2021) = https://doi.org/10.1007/s10698-021-09402-x

Best = wishes,

Martin

From: = owner-chemistry+dgd=3D=3Duni-muenster.de=-=ccl.net = <owner-chemistry+dgd=3D=3Duni-muenster.de=-=ccl.net> On Behalf Of Marcel Swart = marcel.swart~!~gmail.com
Sent: Wednesday, December 6, 2023 = 5:28 PM
To: Korth, = Martin <dgd=-=uni-muenster.de>
Subject: CCL: Born-Oppenheimer = breakdown test

I think this one will be of = interest:

https://chemrxiv.org/engage/chemrxiv/article-details/652672= 19bda59ceb9a558b28

(recently accepted in = JACS)

On 6 Dec 2023, at 15:25, David Shobe = shobedavid:_:gmail.com <owner-chemistry-,-ccl.net> = wrote:

<= p class=3DMsoNormal>A few years ago on this list, there was = a discussion about systems in which the Born-Oppenheimer approximation = is not good. H4 in a regular tetrahedral configuration was an = example.

Is there a way to test for breakdown of the = Born-Oppenheimer approximation in a system being treated = computationally?

Regards and Happy = Holidays,

--David = Shobe

<= p class=3DMsoNormal>
Marcel Swart
ICREA Professor at = University of Girona

IQCC (Univ. = Girona)
Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. Capmany, = 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart= -,-gmail.com

Disclaimer:
I completely = understand if you don't have time to work on this = until normal business hours. I won't be = expecting an immediate response.

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MIME format. --------------TA2HADOyWhY0Gpa6NGZ930tn Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Hi JP, You could change these parameters in the LowFrequencyCorrector block in the AMSdriver: https://www.scm.com/doc/AMS/Vibrational_Spectroscopy.html#thermodynamics-ideal-gas They may be reasonable defaults based on Head-Gordon's and Grimme's papers, so the question is if you would really want to modify them. Kind regards, Fedor On 06/12/2023 17:23, Jean-Pierre DJUKIC djukic]_[unistra.fr wrote: > > Hello, > > In ADF 2023, the correction described here below is applied on any > vibnl mode calculations and delivers in my opinion very little > correction to the TS value in many cases. > > At least it is implemented by default as far as I can infer from a > typical output file and no special command is required; the default > configuration holds: > > Dampener freq: 100 1/cm > > Dampener Alpha: 4 > > Averaging Moment of Inertia: 1.00E-44 kg m2. > > I guess we can't change much to it, right ? or is it possible to > modify those parameters ? > > Can someone validate ? > > JP > > >>> To answer the part about qRRHO in ORCA and msRRHO: >>> They are the same thing. They refer to an interpolation of the vibrational entropy of the harmonic oscillator with the entropy of a free rotor and was first presented in >>> Grimme, S. (2012), Chem.Eur.J., 18, 9955-9964.https://doi.org/10.1002/chem.201200497 > -- > +++++++++ > Directeur de Recherche au CNRS > Directeur du Laboratoire de Chimie et Systémique Organométalliques > : UMR 7177 - Institut de Chimie de Strasbourg > 4 rue Blaise Pascal > 67000 Strasbourg Cedex > https://orcid.org/0000-0003-3196-4921 > > ++++++++++++++++++++ > “Open as many windows as possible on the unforeseen” > Frédéric Joliot-Curie > > "Une intuition ne se prouve pas, elle s'expérimente." > Gaston Bachelard > ++++++++++++++++++++ -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials --------------TA2HADOyWhY0Gpa6NGZ930tn Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Hi JP,

You could change these parameters in the LowFrequencyCorrector block in the AMSdriver:

https://www.scm.com/doc/AMS/Vibrational_Spectroscopy.html#thermodynamics-ideal-gas

They may be reasonable defaults based on Head-Gordon's and Grimme's papers, so the question is if you would really want to modify them.

Kind regards,

Fedor

On 06/12/2023 17:23, Jean-Pierre DJUKIC djukic]_[unistra.fr wrote:

Hello,

In ADF 2023, the correction described here below is applied on any vibnl mode calculations and delivers in my opinion very little correction to the TS value in many cases.

At least it is implemented by default as far as I can infer from a typical output file and no special command is required; the default configuration holds:

Dampener freq: 100 1/cm

Dampener Alpha: 4

Averaging Moment of Inertia: 1.00E-44 kg m2.

I guess we can't change much to it, right ? or is it possible to modify those parameters ?

Can someone validate ?

JP
To answer the part about qRRHO in ORCA and msRRHO:
They are the same thing. They refer to an interpolation of the vibrational entropy of the harmonic oscillator with the entropy of a free rotor and was first presented in
Grimme, S. (2012), Chem.Eur.J., 18, 9955-9964. https://doi.org/10.1002/chem.201200497
-- 
+++++++++
Directeur de Recherche au CNRS
Directeur du Laboratoire de Chimie et Systémique Organométalliques
 : UMR 7177 - Institut de Chimie de Strasbourg
4 rue Blaise Pascal
67000 Strasbourg Cedex
https://orcid.org/0000-0003-3196-4921

++++++++++++++++++++
“Open as many windows as possible on the unforeseen”
Frédéric Joliot-Curie

"Une intuition ne se prouve pas, elle s'expérimente."
Gaston Bachelard
++++++++++++++++++++

-- 
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials

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