From owner-chemistry@ccl.net Sun Aug 23 01:44:01 2020 From: "Michael Morgan michaelmorgan937_+_gmail.com" To: CCL Subject: CCL: EDA using ECP Message-Id: <-54160-200823014121-13472-y+gCr+eSyyz9uA+o1zoVZA+/-server.ccl.net> X-Original-From: "Michael Morgan" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0001_01D678E6.1B29E530" Date: Sun, 23 Aug 2020 00:41:13 -0500 MIME-Version: 1.0 Sent to CCL by: "Michael Morgan" [michaelmorgan937:_:gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0001_01D678E6.1B29E530 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear friends, I need to carry out EDA-NOCV analysis for a system including an Au atom. I found that the results are very different between using ECP (def2-tzvp) or using ZORA (with sarc-zora-tzvp). Although the calculated total interactions are very similar, the difference between E_orb from EDA is about 25 kcal/mol. For the same system including Cu or Ag atoms, the difference of E_orb by using ECP or ZORA is much smaller. The calculations were first done by using ORCA, and confirmed by using ADF in which it uses different basis sets. So I guess it is not related to basis sets. Is it in principle wrong that using ECP for heavy atoms in EDA-NOCV analysis? I guess the pauli exchange term can be very different by ignoring the core electrons, and as a result the E_orb is affected? Thank you very much. Best regards, Michael ------=_NextPart_000_0001_01D678E6.1B29E530 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear friends,

I need to = carry out EDA-NOCV analysis for a system including an Au atom. I found = that the results are very different between using
ECP (def2-tzvp) or = using ZORA (with sarc-zora-tzvp). Although the calculated total = interactions are very similar, the difference between
E_orb from EDA = is about 25 kcal/mol. For the same system including Cu or Ag atoms, the = difference of E_orb by using ECP or ZORA is
much smaller. =

The calculations were first done by using ORCA, and = confirmed by using ADF in which it uses different basis sets. So I guess = it is not related
to basis sets.

Is it in = principle wrong that using ECP for heavy atoms in EDA-NOCV analysis? I = guess the pauli exchange term can be very different by ignoring
the = core electrons, and as a result the E_orb is affected?

Thank you = very much.

Best regards,

Michael

------=_NextPart_000_0001_01D678E6.1B29E530-- From owner-chemistry@ccl.net Sun Aug 23 03:11:01 2020 From: "Marcel Swart (GMail) marcel.swart!^!gmail.com" To: CCL Subject: CCL: EDA using ECP Message-Id: <-54161-200823031014-11451-sKFt/Hgs6iQYNm6ZnvScbw||server.ccl.net> X-Original-From: "Marcel Swart (GMail)" Content-Type: multipart/alternative; boundary="Apple-Mail=_227A9F63-674C-4C36-A64C-7A51EF46B98E" Date: Sun, 23 Aug 2020 09:10:06 +0200 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.14\)) Sent to CCL by: "Marcel Swart (GMail)" [marcel.swart#%#gmail.com] --Apple-Mail=_227A9F63-674C-4C36-A64C-7A51EF46B98E Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 With ADF you can use Core Small, Core Large and Core None, to get a = better idea. And note that the FrozenCore approach is radically different from ECPs. ECPs are model Hamiltonian to mimic the effect of core electrons, with the FrozenCore approach the density is actually taken into account, and orbitals are made orthonormal.=20 The only thing is that the core electrons are not explicitly included, = which normally is irrelevant for chemistry, except of course nuclear properties such as = NMR, *except* if the functional is explicitly dependent on them, such in the = case of meta-GGAs, hybrids or meta-GGA hybrids. MS > On 23 Aug 2020, at 07:41, Michael Morgan michaelmorgan937_+_gmail.com = wrote: >=20 > Dear friends, > =20 > I need to carry out EDA-NOCV analysis for a system including an Au = atom. I found that the results are very different between using=20 > ECP (def2-tzvp) or using ZORA (with sarc-zora-tzvp). Although the = calculated total interactions are very similar, the difference between=20= > E_orb from EDA is about 25 kcal/mol. For the same system including Cu = or Ag atoms, the difference of E_orb by using ECP or ZORA is=20 > much smaller.=20 > =20 > The calculations were first done by using ORCA, and confirmed by using = ADF in which it uses different basis sets. So I guess it is not related=20= > to basis sets.=20 > =20 > Is it in principle wrong that using ECP for heavy atoms in EDA-NOCV = analysis? I guess the pauli exchange term can be very different by = ignoring=20 > the core electrons, and as a result the E_orb is affected? > =20 > Thank you very much. > =20 > Best regards, > =20 > Michael Marcel Swart ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ M.A. Capmany 69 17003 Girona, Spain www.marcelswart.eu marcel.swart]_[gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf = --Apple-Mail=_227A9F63-674C-4C36-A64C-7A51EF46B98E Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 With = ADF you can use Core Small, Core Large and Core None, to get a better = idea.

And note that the FrozenCore approach is radically = different from ECPs.

ECPs are model Hamiltonian to = mimic the effect of core electrons,

with the = FrozenCore approach the density is actually taken into = account,

and orbitals are made = orthonormal.

The only thing is that the core = electrons are not explicitly included, which normally

is irrelevant for chemistry, except of course nuclear = properties such as NMR,

*except* if the functional = is explicitly dependent on them, such in the case of

meta-GGAs, hybrids or meta-GGA hybrids.

On 23 = Aug 2020, at 07:41, Michael Morgan michaelmorgan937_+_gmail.com <owner-chemistry]_[ccl.net> wrote:

Dear = friends,

I need to carry out EDA-NOCV analysis for a system including = an Au atom. I found that the results are very different between = using
ECP= (def2-tzvp) or using ZORA (with sarc-zora-tzvp). Although the = calculated total interactions are very similar, the difference = between
E_orb from EDA is about 25 kcal/mol. For the same system = including Cu or Ag atoms, the difference of E_orb by using ECP or ZORA = is
much = smaller.

The = calculations were first done by using ORCA, and confirmed by using ADF = in which it uses different basis sets. So I guess it is not related
to basis = sets.

Is it in = principle wrong that using ECP for heavy atoms in EDA-NOCV analysis? I = guess the pauli exchange term can be very different by ignoring
the core = electrons, and as a result the E_orb is affected?

Thank you = very much.

Best regards,

Michael

Marcel Swart

ICREA Research = Professor at University of Girona

Director of Institut de Qu=C3=ADmica Computacional = i Cat=C3=A0lisi

Univ. Girona, Campus Montilivi = (Ci=C3=A8ncies)

c/ M.A. = Capmany 69
17003 Girona, Spain

www.marcelswart.eu

marcel.swart]_[gmail.com

vCard

addressbook://www.marcelswart.eu/MSwart.vcf

= --Apple-Mail=_227A9F63-674C-4C36-A64C-7A51EF46B98E-- From owner-chemistry@ccl.net Sun Aug 23 11:55:00 2020 From: "Wendy Anne Warr wendy[A]warr.com" To: CCL Subject: CCL: Virtual GDCh GCC meeting and SAMPL Workshop Message-Id: <-54162-200823115250-26110-Tusys1kBy86rYyA8G7Vv2Q a server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Sun, 23 Aug 2020 11:52:48 -0400 Sent to CCL by: "Wendy Anne Warr" [wendy[]warr.com] GCC 2020 (November 2-3) and the SAMPL Workshop (November 4) will now take place virtually. https://veranstaltungen.gdch.de/tms/frontend/index.cfm?l=10731&sp_id=2. The language for the meeting is English. This is always an excellent scientific meeting. Since the meeting will no longer be confined to Mainz, Germany this year, there is an opportunity for a wider audience to join us. Registration for GCC costs only 20 euros. The SAMPL satellite workshop will encompass invited lectures and contributions from participants during the recent SAMPL blinded challenge on predicting protein-ligand and guest-host features as well as (depending on upcoming challenge deadlines) small molecule properties. Registration for SAMPL alone is free. Note that the deadline for GCC abstracts is August 31. Categories for contributed talks are Cheminformatics and Drug Discovery, Molecular Modelling, Simulation and Design, Big Data and Deep Learning, Protein Structure and Modelling, Chemical Information and Databases, and Property Prediction. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy%%warr.com http://orcid.org/0000-0002-7064-4739 http://www.warr.com Skype: wendyannewarr Twitter: %%WendyAnneWarr