From owner-chemistry@ccl.net Mon Dec 30 05:29:00 2019 From: "Radoslaw Kaminski rkaminski85%x%gmail.com" To: CCL Subject: CCL:G: ONIOM for various electronic states Message-Id: <-53918-191230052827-28344-jaUfDtLzcjQtBMHi6s8Vaw!=!server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Mon, 30 Dec 2019 05:28:25 -0500 Sent to CCL by: "Radoslaw Kaminski" [rkaminski85-,-gmail.com] Dear All, We try to perform some simple ONIOM computations, and I must say the Gaussian manual is rather confusing to me (https://gaussian.com/oniom/). My question is about the proper choice for charge and multiplicity. In our case we have only two layers (molecule and surrounding). Central molecule is high level (DFT), surrounding is low lever (molecular mechanics). All molecules are neutral and singlet state, thus we should obviously write: 0 1 0 1 0 1 But what about if we want to compute a triplet state surrounded by singlet (ground) state molecules? As I said the manual is rather confusing. According to the example: "0 1 0 1 0 1 Charge/spin for entire molecule (real system), model system-high level & model-low" I believe in case of central molecule being a triplet I should write: 0 3 0 3 0 1 If only my one single molecule in the centre is triplet (second 0 3), my surrounding is total singlet (third 0 1), thus the entire system should be 0 3. Is that correct? The reason I'm asking is that we had some problems in starting computations (can't recall error at the moment), thus we try to eliminate any possible errors. With many thanks in advance. Regards, Radek From owner-chemistry@ccl.net Mon Dec 30 07:02:00 2019 From: "WMC Sameera wmcsameera:-:lowtem.hokudai.ac.jp" To: CCL Subject: CCL:G: ONIOM for various electronic states Message-Id: <-53919-191230065846-25941-ZwLwkEEX84pIn/wNYsdY1A(-)server.ccl.net> X-Original-From: WMC Sameera Content-Type: multipart/alternative; boundary="Apple-Mail=_BA63E0EB-A845-489F-866F-C45B08C35F9B" Date: Mon, 30 Dec 2019 20:58:35 +0900 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.11\)) Sent to CCL by: WMC Sameera [wmcsameera^-^lowtem.hokudai.ac.jp] --Apple-Mail=_BA63E0EB-A845-489F-866F-C45B08C35F9B Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Radek, For the triplet state in your case, you would use; 0 3 0 3 0 3 This assignment will be used for "Real_system-MM", "Model_system-QM", = and "Model_system-MM=E2=80=9D calculations.=20 Best regards, Sameera. =E2=80=A6.. Wmc Sameera Institute of Low Temperature Science Hokkaido University Kita-ku North 19 West 8=20 Sapporo 060-0819, Japan. Web: http://wmcsameera.com Tel: +81-11-706-7449 Fax: +81-11-706-7142 > On Dec 30, 2019, at 7:28 PM, Radoslaw Kaminski rkaminski85%x%gmail.com = wrote: >=20 >=20 > Sent to CCL by: "Radoslaw Kaminski" [rkaminski85-,-gmail.com] > Dear All, >=20 > We try to perform some simple ONIOM computations, and I must say the=20= > Gaussian manual is rather confusing to me = (https://gaussian.com/oniom/).=20 > My question is about the proper choice for charge and multiplicity. In=20= > our case we have only two layers (molecule and surrounding). Central=20= > molecule is high level (DFT), surrounding is low lever (molecular=20 > mechanics). All molecules are neutral and singlet state, thus we = should=20 > obviously write: >=20 > 0 1 0 1 0 1 >=20 > But what about if we want to compute a triplet state surrounded by=20 > singlet (ground) state molecules? As I said the manual is rather=20 > confusing. According to the example: >=20 > "0 1 0 1 0 1 Charge/spin for entire molecule (real system), model=20 > system-high level & model-low" >=20 > I believe in case of central molecule being a triplet I should write: >=20 > 0 3 0 3 0 1 >=20 > If only my one single molecule in the centre is triplet (second 0 3), = my=20 > surrounding is total singlet (third 0 1), thus the entire system = should=20 > be 0 3. Is that correct? The reason I'm asking is that we had some=20 > problems in starting computations (can't recall error at the moment),=20= > thus we try to eliminate any possible errors. With many thanks in=20 > advance. >=20 > Regards, >=20 > Radek >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_BA63E0EB-A845-489F-866F-C45B08C35F9B Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Radek,

For the = triplet state in your case, you would use;

0 3 0 3 0 3

This assignment will be used for = "Real_system-MM", "Model_system-QM", and "Model_system-MM=E2=80=9D = calculations. 

Best regards,
Sameera.

=E2=80=A6..
Wmc Sameera
Institute of Low = Temperature Science
Hokkaido University
Kita-ku North 19 West 8 
Sapporo 060-0819, = Japan.

Web: http://wmcsameera.com
Tel: +81-11-706-7449     Fax: +81-11-706-7142



On Dec 30, 2019, at 7:28 PM, Radoslaw Kaminski = rkaminski85%x%gmail.com = <owner-chemistry- -ccl.net> wrote:


Sent to CCL by: "Radoslaw  Kaminski" [rkaminski85-,-gmail.com]
Dear = All,

We try to perform some simple ONIOM = computations, and I must say the
Gaussian manual is = rather confusing to me (https://gaussian.com/oniom/).
My question = is about the proper choice for charge and multiplicity. In
our case we have only two layers (molecule and surrounding). = Central
molecule is high level (DFT), surrounding is low = lever (molecular
mechanics). All molecules are neutral = and singlet state, thus we should
obviously write:

0 1 0 1 0 1

But = what about if we want to compute a triplet state surrounded by
singlet (ground) state molecules? As I said the manual is = rather
confusing. According to the example:

"0 1 0 1 0 1   Charge/spin for = entire molecule (real system), model
system-high level = & model-low"

I believe in case of = central molecule being a triplet I should write:

0 3 0 3 0 1

If only my one = single molecule in the centre is triplet (second 0 3), my
surrounding is total singlet (third 0 1), thus the entire = system should
be 0 3. Is that correct? The reason I'm = asking is that we had some
problems in starting = computations (can't recall error at the moment),
thus we = try to eliminate any possible errors. With many thanks in
advance.

Regards,

Radek



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