CCL: SV: SV: Looking for a PPP parameter set
- From: Jens Spanget-Larsen <spanget_-_ruc.dk>
- Subject: CCL: SV: SV: Looking for a PPP parameter set
- Date: Sat, 26 Jan 2019 16:12:12 +0000
Dear Gustavo,
in the 1970ies Josef Michl and his collaborators investigated application of the
PPP-CI model to the spectra of conjugated systems, focussing on extended CI
schemes such as SECI-1 and SECI-2. You may find useful information in their
work, see for example:
J.W. Downing, J. Michl*, P. Jorgensen, E.W. Thulstrup, Theor. Chim. Acta 1974,
32, 203.
You may also find something of interest in the development of the LCOAO model,
which may be considered as an extension of the PPP-CI model to include all
valence electrons:
J. Spanget-Larsen, Theor. Chem. Acc. 1997, 98, 137-153.
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 E-Mail: spanget() ruc.dk<mailto: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] på vegne af GUSTAVO
LAUREANO COELHO DE MOURA gustavo.moura|ufpe.br [owner-chemistry() ccl.net]
Sendt: 25. januar 2019 23:38
Til: Jens Spanget-Larsen
Emne: CCL: SV: Looking for a PPP parameter set
Sent to CCL by: GUSTAVO LAUREANO COELHO DE MOURA [gustavo.moura]~[ufpe.br]
Dear CCL Community,
Two weeks ago, I sent a message to the list where I inquired about parameters
for PPP excited state calculations of organic molecules.
So far, I have received only one helpful advice from Jens Spanget-Larsen
regarding the choice of the two-center two-electron integral equation (Ohno
versus Mataga-Nishimoto).
I am still looking for PPP parameters, both one- and two-center integral
parameters. I am particularly interested in distance dependent two-center
one-electron resonance integrals between first neighbor centers. In a first
moment, I would settle for calculating only conjugated hydrocarbons.
Therefore, I would be grateful if someone could point for a reference where I
can find such a fully self-contained PPP parameter set.
Thank you very much in advance.
Sincerely yours,
Gustavo L.C. Moura
----- Mensagem original -----
De: "GUSTAVO LAUREANO COELHO DE MOURA gustavo.moura ~ ufpe.br"
<owner-chemistry-,-ccl.net>
Para: "Moura, Gustavo L.C. " <gustavo.moura-,-ufpe.br>
Enviadas: Sábado, 12 de janeiro de 2019 20:14:40
Assunto: CCL: SV: Looking for a PPP parameter set
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] på 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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<div>Dear Gustavo!</div>
<div> </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. </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 >--< </div>
<div><br>
</div>
------------------------------------------------------<br>
JENS SPANGET-LARSEN
Office: +45 4674 2710<br>
Dept. of Science
Fax: +45 4674 3011<br>
Roskilde University
Mobile: +45 2320 6246<br>
P.O.Box 260
Mail:
spanget]|[ruc.dk<br>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
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]<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: "Gustavo L.C. Moura"
[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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<font size="2" face="Courier New">Dear
Gustavo,<br>
<br>
in the 1970ies Josef Michl and his collaborators investigated application of the
PPP-CI model to the spectra of conjugated systems, focussing on extended CI
schemes such as SECI-1 and SECI-2. You may find useful information in their
work, see for example:<br>
<br>
J.W. Downing, J. Michl*, P. Jorgensen, E.W. Thulstrup, Theor. Chim. Acta 1974,
32, 203.<br>
<br>
You may also find something of interest in the development of the LCOAO model,
which may be considered as an extension of the PPP-CI model to include
all valence electrons:
<br>
<br>
J. Spanget-Larsen, Theor. Chem. Acc. 1997, 98, 137-153.<br>
<br>
Yours, Jens >--<<br>
<br>
------------------------------------------------------<br>
JENS
SPANGET-LARSEN
Office: +45
4674 2710<br>
Dept. of
Science
Fax:
+45 4674 3011<br>
Roskilde
University
Mobile: +45
2320 6246<br>
P.O.Box
260
E-Mail: <a href="mailto:spanget()
ruc.dk">spanget() ruc.dk</a><br>
DK-4000 Roskilde, Denmark Web:
thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
________________________________________<br>
Fra: owner-chemistry+spanget==ruc.dk() ccl.net
[owner-chemistry+spanget==ruc.dk() ccl.net] p&#229; vegne af
GUSTAVO LAUREANO COELHO DE MOURA gustavo.moura|ufpe.br [owner-chemistry()
ccl.net]<br>
Sendt: 25. januar 2019 23:38<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: SV: Looking for a PPP parameter set<br>
<br>
Sent to CCL by: GUSTAVO LAUREANO COELHO DE MOURA
[gustavo.moura]~[ufpe.br]<br>
Dear CCL Community,<br>
Two weeks ago, I sent a message to the list where I inquired about parameters
for PPP excited state calculations of organic molecules.<br>
So far, I have received only one helpful advice from Jens Spanget-Larsen
regarding the choice of the two-center two-electron integral equation (Ohno
versus Mataga-Nishimoto).<br>
I am still looking for PPP parameters, both one- and two-center integral
parameters. I am particularly interested in distance dependent two-center
one-electron resonance integrals between first neighbor centers. In a first
moment, I would settle for calculating
only conjugated hydrocarbons.<br>
Therefore, I would be grateful if someone could point for a reference where I
can find such a fully self-contained PPP parameter set.<br>
Thank you very much in advance.<br>
Sincerely yours,<br>
Gustavo L.C. Moura<br>
<br>
----- Mensagem original -----<br>
De: "GUSTAVO LAUREANO COELHO DE MOURA gustavo.moura ~ ufpe.br"
<owner-chemistry-,-ccl.net><br>
Para: "Moura, Gustavo L.C. "
<gustavo.moura-,-ufpe.br><br>
Enviadas: Sábado, 12 de janeiro de 2019 20:14:40<br>
Assunto: CCL: SV: Looking for a PPP parameter set<br>
<br>
Sent to CCL by: GUSTAVO LAUREANO COELHO DE MOURA
[gustavo.moura|-|ufpe.br]<br>
Dear Jens,<br>
Thank you very much for your input.<br>
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.<br>
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.<br>
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.<br>
Sincerely yours,<br>
Gustavo L.C. Moura<br>
<br>
<br>
<br>
----- Mensagem original -----<br>
De: "Jens Spanget-Larsen spanget^^ruc.dk"
<owner-chemistry##ccl.net><br>
Para: "Moura, Gustavo L.C. "
<gustavo.moura##ufpe.br><br>
Enviadas: Sábado, 12 de janeiro de 2019 6:42:35<br>
Assunto: CCL: SV: Looking for a PPP parameter set<br>
<br>
Dear Gustavo!<br>
<br>
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.<br>
<br>
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.<br>
<br>
Yours, Jens >--<<br>
<br>
------------------------------------------------------<br>
JENS
SPANGET-LARSEN
Office: +45 4674 2710<br>
Dept. of
Science
Fax: +45 4674 3011<br>
Roskilde
University
Mobile: +45 2320 6246<br>
P.O.Box
260
Mail: spanget]|[ruc.dk<br>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
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]<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: "Gustavo L.C. Moura"
[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. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F674401374B5E80MBX2adrucdk_<br>;
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<div>Dear Gustavo!</div><br>
<div>&nbsp;&nbsp;</div><br>
<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<br>
(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><br>
<div><br><br>
</div><br>
<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><br>
<div><br><br>
</div><br>
<div>Yours, Jens &gt;--&lt;
&nbsp;</div><br>
<div><br><br>
</div><br>
------------------------------------------------------<br><br>
JENS SPANGET-LARSEN &nbsp; &nbsp; &nbsp; &nbsp;
&nbsp; &nbsp;&nbsp; Office: &#43;45 4674
2710<br><br>
Dept. of Science &nbsp; &nbsp; &nbsp; &nbsp;
&nbsp; &nbsp; &nbsp; &nbsp; Fax: &#43;45
4674 3011<br><br>
Roskilde University &nbsp; &nbsp; &nbsp; &nbsp;
&nbsp; &nbsp;&nbsp; Mobile: &#43;45 2320
6246<br><br>
P.O.Box 260 &nbsp; &nbsp; &nbsp; &nbsp;
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;
&nbsp;&nbsp; Mail: spanget]|[ruc.dk<br><br>
DK-4000 Roskilde, Denmark&nbsp; Web:
thiele.ruc.dk/~spanget<br><br>
------------------------------------------------------<br><br>
<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><br>
Sendt: 12. januar 2019 01:19<br><br>
Til: Jens Spanget-Larsen<br><br>
Emne: CCL: Looking for a PPP parameter set<br><br>
<br><br>
Sent to CCL by: &quot;Gustavo L.C. Moura&quot;
[gustavo.moura^ufpe.br]<br><br>
Dear CCL Community,<br><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><br>
I have already searched on Google and, so far, have not found a PPP parameter
set that suits my needs.<br><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<br>
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><br>
I will be very grateful if someone out there points me in the right
direction.<br><br>
Sincerely yours,<br><br>
Gustavo L.C. Moura<br><br>
<br><br>
<br><br>
<br<br<br=<br<br><br>
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