From owner-chemistry@ccl.net Sat Jan 12 10:08:00 2019
From: "Wendy A Warr wendy- -warr.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Herman Skolnik Award symposium (Gisbert Schneider): OA article
Message-Id: <-53583-190112100421-21571-cLMo4/mVXFKJYr7yyhdh2Q%server.ccl.net>
X-Original-From: "Wendy A Warr" <wendy**warr.com>
Date: Sat, 12 Jan 2019 10:04:19 -0500


Sent to CCL by: "Wendy A Warr" [wendy:-:warr.com]
Article on 2018 Herman Skolnik Award symposium on open access

My article on the 2018 Herman Skolnik Award symposium, honoring Gisbert Schneider, held at the fall 2018 ACS meeting in Boston, can now be downloaded from the Chemical Information Bulletin at http://bulletin.acscinf.org/node/1013. The PDF can be accessed directly at http://bulletin.acscinf.org/PDFs/CIB_70_4.pdf. The article is on pages 18-64.

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


From owner-chemistry@ccl.net Sat Jan 12 13:35:00 2019
From: "Jens Spanget-Larsen spanget^^ruc.dk" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: SV: Looking for a PPP parameter set
Message-Id: <-53584-190112044243-25507-n3XEpbwwIeYrzH2bUbQ4wQ a server.ccl.net>
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Sent to CCL by: Jens Spanget-Larsen [spanget+/-ruc.dk]
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Dear Gustavo!

Whether you use MN or OH two-center electron repulsion integrals does not d=
epend so much on the other PPP parameters. The choice depends primarily on =
the configuration interaction (CI) expansion. If the expansion is limited t=
o singly excited configurations (CIS), the strongly screened MN integrals t=
end to be adequate. But if you include doubly or higher excited configurati=
ons, thereby explicitly introducing terms in electron correlation, the less=
 screened OH integrals are more appropriate.

You want to include distance depending resonance integrals (beta's). Let me=
 just mention that if you include resonance integrals between 'non-bonded' =
centers, thereby abandoning the tight-binding approximation, you break the =
spirit of the PPP concept.

Yours, Jens >--<

------------------------------------------------------
JENS SPANGET-LARSEN              Office: +45 4674 2710
Dept. of Science                 Fax: +45 4674 3011
Roskilde University              Mobile: +45 2320 6246
P.O.Box 260                      Mail: spanget\a/ruc.dk
DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk\a/ccl.net [owner-chemistry+spanget=
=3D=3Druc.dk\a/ccl.net] p&#229; vegne af Gustavo L.C. Moura gustavo.moura(0)u=
fpe.br [owner-chemistry\a/ccl.net]
Sendt: 12. januar 2019 01:19
Til: Jens Spanget-Larsen
Emne: CCL: Looking for a PPP parameter set

Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura^ufpe.br]
Dear CCL Community,
For the continuation of my studies on excited states of organic molecules, =
I have been looking for a set of Pariser-Parr-Pople parameters.
I have already searched on Google and, so far, have not found a PPP paramet=
er set that suits my needs.
My main problem is with the two-center part of the Hamiltonian. First, I fo=
und out that the choice between the Ohno (OH) or the Mataga-Nishimoto (MN) =
equations for gamma affect my results a lot. Therefore, I need a parameter =
set where the choice between OH or MN equations has already been made. Seco=
nd, I would like to have resonance integrals that depend on the distance be=
tween the atoms (not a constant as I have found in some places).
I will be very grateful if someone out there points me in the right directi=
on.
Sincerely yours,
Gustavo L.C. Moura



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F674401374B5E80MBX2adrucdk_
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<div>Dear Gustavo!</div>
<div>&nbsp;&nbsp;</div>
<div>Whether you use MN or OH two-center electron repulsion integrals does =
not depend so much on the other PPP parameters. The choice depends primaril=
y on the configuration interaction (CI) expansion. If the expansion is limi=
ted to singly excited configurations
 (CIS), the strongly screened MN integrals tend to be adequate. But if you =
include doubly or higher excited configurations, thereby explicitly introdu=
cing terms in electron correlation, the less screened OH integrals are more=
 appropriate.&nbsp;</div>
<div><br>
</div>
<div>You want to include distance depending resonance integrals (beta's). L=
et me just mention that if you include resonance integrals between 'non-bon=
ded' centers, thereby abandoning the tight-binding approximation, you break=
 the spirit of the PPP concept.</div>
<div><br>
</div>
<div>Yours, Jens &gt;--&lt; &nbsp;</div>
<div><br>
</div>
------------------------------------------------------<br>
JENS SPANGET-LARSEN &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Office:=
 &#43;45 4674 2710<br>
Dept. of Science &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Fa=
x: &#43;45 4674 3011<br>
Roskilde University &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Mobile:=
 &#43;45 2320 6246<br>
P.O.Box 260 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;&nbsp; Mail: spanget\a/ruc.dk<br>
DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
Fra: owner-chemistry&#43;spanget=3D=3Druc.dk\a/ccl.net [owner-chemistry&#43;s=
panget=3D=3Druc.dk\a/ccl.net] p&amp;#229; vegne af Gustavo L.C. Moura gustavo=
.moura(0)ufpe.br [owner-chemistry\a/ccl.net]<br>
Sendt: 12. januar 2019 01:19<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: Looking for a PPP parameter set<br>
<br>
Sent to CCL by: &quot;Gustavo L.C. Moura&quot; [gustavo.moura^ufpe.br]<br>
Dear CCL Community,<br>
For the continuation of my studies on excited states of organic molecules, =
I have been looking for a set of Pariser-Parr-Pople parameters.<br>
I have already searched on Google and, so far, have not found a PPP paramet=
er set that suits my needs.<br>
My main problem is with the two-center part of the Hamiltonian. First, I fo=
und out that the choice between the Ohno (OH) or the Mataga-Nishimoto (MN) =
equations for gamma affect my results a lot. Therefore, I need a parameter =
set where the choice between OH
 or MN equations has already been made. Second, I would like to have resona=
nce integrals that depend on the distance between the atoms (not a constant=
 as I have found in some places).<br>
I will be very grateful if someone out there points me in the right directi=
on.<br>
Sincerely yours,<br>
Gustavo L.C. Moura<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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From owner-chemistry@ccl.net Sat Jan 12 22:27:00 2019
From: "GUSTAVO LAUREANO COELHO DE MOURA gustavo.moura ~ ufpe.br" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: SV: Looking for a PPP parameter set
Message-Id: <-53585-190112181441-9243-wsqHhLf0JCwkeWHKwZ2CXQ##server.ccl.net>
X-Original-From: GUSTAVO LAUREANO COELHO DE MOURA <gustavo.moura[#]ufpe.br>
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Sent to CCL by: GUSTAVO LAUREANO COELHO DE MOURA [gustavo.moura|-|ufpe.br]
Dear Jens,
Thank you very much for your input.
I have been employing a CI approach that includes more than single excitations in the calculations and I have observed that, in agreement with your info, I get better results with the OH equation.
Regarding the resonance integrals, I have been using a parameter set that employs a linear relationship between first neighbors bond lengths and beta. I have no plans of going beyond first neighbors for the resonance integrals.
In the end, what I am searching is a fully self-contained PPP parameter set. One that does not employ different parameters or equations from different sources.
Sincerely yours,
		Gustavo L.C. Moura



----- Mensagem original -----
De: "Jens Spanget-Larsen spanget^^ruc.dk" <owner-chemistry=-=ccl.net>
Para: "Moura, Gustavo L.C. " <gustavo.moura=-=ufpe.br>
Enviadas: Sábado, 12 de janeiro de 2019 6:42:35
Assunto: CCL: SV: Looking for a PPP parameter set

Dear Gustavo!

Whether you use MN or OH two-center electron repulsion integrals does not depend so much on the other PPP parameters. The choice depends primarily on the configuration interaction (CI) expansion. If the expansion is limited to singly excited configurations (CIS), the strongly screened MN integrals tend to be adequate. But if you include doubly or higher excited configurations, thereby explicitly introducing terms in electron correlation, the less screened OH integrals are more appropriate.

You want to include distance depending resonance integrals (beta's). Let me just mention that if you include resonance integrals between 'non-bonded' centers, thereby abandoning the tight-binding approximation, you break the spirit of the PPP concept.

Yours, Jens >--<

------------------------------------------------------
JENS SPANGET-LARSEN              Office: +45 4674 2710
Dept. of Science                 Fax: +45 4674 3011
Roskilde University              Mobile: +45 2320 6246
P.O.Box 260                      Mail: spanget]|[ruc.dk
DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget==ruc.dk]|[ccl.net [owner-chemistry+spanget==ruc.dk]|[ccl.net] p&#229; vegne af Gustavo L.C. Moura gustavo.moura(0)ufpe.br [owner-chemistry]|[ccl.net]
Sendt: 12. januar 2019 01:19
Til: Jens Spanget-Larsen
Emne: CCL: Looking for a PPP parameter set

Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura^ufpe.br]
Dear CCL Community,
For the continuation of my studies on excited states of organic molecules, I have been looking for a set of Pariser-Parr-Pople parameters.
I have already searched on Google and, so far, have not found a PPP parameter set that suits my needs.
My main problem is with the two-center part of the Hamiltonian. First, I found out that the choice between the Ohno (OH) or the Mataga-Nishimoto (MN) equations for gamma affect my results a lot. Therefore, I need a parameter set where the choice between OH or MN equations has already been made. Second, I would like to have resonance integrals that depend on the distance between the atoms (not a constant as I have found in some places).
I will be very grateful if someone out there points me in the right direction.
Sincerely yours,
Gustavo L.C. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F674401374B5E80MBX2adrucdk_
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<font face="Courier New" size="2"><br>
<div>Dear Gustavo!</div>
<div>&nbsp;&nbsp;</div>
<div>Whether you use MN or OH two-center electron repulsion integrals does not depend so much on the other PPP parameters. The choice depends primarily on the configuration interaction (CI) expansion. If the expansion is limited to singly excited configurations
 (CIS), the strongly screened MN integrals tend to be adequate. But if you include doubly or higher excited configurations, thereby explicitly introducing terms in electron correlation, the less screened OH integrals are more appropriate.&nbsp;</div>
<div><br>
</div>
<div>You want to include distance depending resonance integrals (beta's). Let me just mention that if you include resonance integrals between 'non-bonded' centers, thereby abandoning the tight-binding approximation, you break the spirit of the PPP concept.</div>
<div><br>
</div>
<div>Yours, Jens &gt;--&lt; &nbsp;</div>
<div><br>
</div>
------------------------------------------------------<br>
JENS SPANGET-LARSEN &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Office: &#43;45 4674 2710<br>
Dept. of Science &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Fax: &#43;45 4674 3011<br>
Roskilde University &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Mobile: &#43;45 2320 6246<br>
P.O.Box 260 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Mail: spanget]|[ruc.dk<br>
DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
Fra: owner-chemistry&#43;spanget==ruc.dk]|[ccl.net [owner-chemistry&#43;spanget==ruc.dk]|[ccl.net] p&amp;#229; vegne af Gustavo L.C. Moura gustavo.moura(0)ufpe.br [owner-chemistry]|[ccl.net]<br>
Sendt: 12. januar 2019 01:19<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: Looking for a PPP parameter set<br>
<br>
Sent to CCL by: &quot;Gustavo L.C. Moura&quot; [gustavo.moura^ufpe.br]<br>
Dear CCL Community,<br>
For the continuation of my studies on excited states of organic molecules, I have been looking for a set of Pariser-Parr-Pople parameters.<br>
I have already searched on Google and, so far, have not found a PPP parameter set that suits my needs.<br>
My main problem is with the two-center part of the Hamiltonian. First, I found out that the choice between the Ohno (OH) or the Mataga-Nishimoto (MN) equations for gamma affect my results a lot. Therefore, I need a parameter set where the choice between OH
 or MN equations has already been made. Second, I would like to have resonance integrals that depend on the distance between the atoms (not a constant as I have found in some places).<br>
I will be very grateful if someone out there points me in the right direction.<br>
Sincerely yours,<br>
Gustavo L.C. Moura<br>
<br>
<br>
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