From owner-chemistry@ccl.net Sat Jan 26 12:20:01 2019
From: "Jens Spanget-Larsen spanget#ruc.dk" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: SV: SV: Looking for a PPP parameter set
Message-Id: <-53600-190126111220-17370-yrhtZP1z/pBBSa4AE+cWiA%server.ccl.net>
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Dear Gustavo,
in the 1970ies Josef Michl and his collaborators investigated application o=
f the PPP-CI model to the spectra of conjugated systems, focussing on exten=
ded CI schemes such as SECI-1 and SECI-2. You may find useful information i=
n their work, see for example:
J.W. Downing, J. Michl*, P. Jorgensen, E.W. Thulstrup, Theor. Chim. Acta 19=
74, 32, 203.
You may also find something of interest in the development of the LCOAO mod=
el, 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=3D=3Druc.dk() ccl.net [owner-chemistry+spanget=
=3D=3Druc.dk() ccl.net] på vegne af GUSTAVO LAUREANO COELHO DE MOURA gus=
tavo.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 paramete=
rs for PPP excited state calculations of organic molecules.
So far, I have received only one helpful advice from Jens Spanget-Larsen re=
garding the choice of the two-center two-electron integral equation (Ohno v=
ersus Mataga-Nishimoto).
I am still looking for PPP parameters, both one- and two-center integral pa=
rameters. I am particularly interested in distance dependent two-center one=
-electron resonance integrals between first neighbor centers. In a first mo=
ment, 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-chemi=
stry-,-ccl.net>
Para: "Moura, Gustavo L.C. " <gustavo.moura-,-ufpe.br>
Enviadas: S=E1bado, 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 excitati=
ons in the calculations and I have observed that, in agreement with your in=
fo, I get better results with the OH equation.
Regarding the resonance integrals, I have been using a parameter set that e=
mploys a linear relationship between first neighbors bond lengths and beta.=
I have no plans of going beyond first neighbors for the resonance integral=
s.
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: S=E1bado, 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 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]|[ruc.dk
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget
------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk]|[ccl.net [owner-chemistry+spanget=
=3D=3Druc.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 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. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www=
.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94=
E15A372E6194CA8719D62642F674401374B5E80MBX2adrucdk_
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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 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. </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 >--< </div>
<div><br>
</div>
------------------------------------------------------<br>
JENS SPANGET-LARSEN Office:=
+45 4674 2710<br>
Dept. of Science Fa=
x: +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=3D=3Druc.dk]|[ccl.net [owner-chemistry+=
;spanget=3D=3Druc.dk]|[ccl.net] p&#229; vegne af Gustavo L.C. Moura gus=
tavo.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 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<br<br=3D<br<br>
<br<br<br>
<br<br<br>
<br>
Subscribe/Unsubscribe:<br<br>
<br<br>
<br>
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<font size=3D"2" face=3D"Courier New">Dear Gustavo,<br>
<br>
in the 1970ies Josef Michl and his collaborators investigated application o=
f the PPP-CI model to the spectra of conjugated systems, focussing on exten=
ded CI schemes such as SECI-1 and SECI-2. You may find useful information i=
n their work, see for example:<br>
<br>
J.W. Downing, J. Michl*, P. Jorgensen, E.W. Thulstrup, Theor. Chim. Acta 19=
74, 32, 203.<br>
<br>
You may also find something of interest in the development of the LCOAO mod=
el, which may be considered as an extension of the PPP-CI model to inc=
lude 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 &nbs=
p; Fax: +45=
4674 3011<br>
Roskilde University Mobile=
: +45 2320 6246<br>
P.O.Box 260 &nb=
sp; E-Mail: <a =
href=3D"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=3D=3Druc.dk() ccl.net [owner-chemistry+s=
panget=3D=3Druc.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 paramete=
rs for PPP excited state calculations of organic molecules.<br>
So far, I have received only one helpful advice from Jens Spanget-Larsen re=
garding the choice of the two-center two-electron integral equation (Ohno v=
ersus Mataga-Nishimoto).<br>
I am still looking for PPP parameters, both one- and two-center integral pa=
rameters. I am particularly interested in distance dependent two-center one=
-electron resonance integrals between first neighbor centers. In a first mo=
ment, 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>
&nb=
sp; Gustavo L.C. Moura<br>
<br>
----- Mensagem original -----<br>
De: "GUSTAVO LAUREANO COELHO DE MOURA gustavo.moura ~ ufpe.br" &l=
t;owner-chemistry-,-ccl.net><br>
Para: "Moura, Gustavo L.C. " <gustavo.moura-,-ufpe.br><br>
Enviadas: S=E1bado, 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 excitati=
ons in the calculations and I have observed that, in agreement with your in=
fo, I get better results with the OH equation.<br>
Regarding the resonance integrals, I have been using a parameter set that e=
mploys a linear relationship between first neighbors bond lengths and beta.=
I have no plans of going beyond first neighbors for the resonance integral=
s.<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>
&nb=
sp; Gustavo L.C. Moura<br>
<br>
<br>
<br>
----- Mensagem original -----<br>
De: "Jens Spanget-Larsen spanget^^ruc.dk" <owner-chemistry##cc=
l.net><br>
Para: "Moura, Gustavo L.C. " <gustavo.moura##ufpe.br><br>
Enviadas: S=E1bado, 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 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 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.<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 &n=
bsp; Office: +45 4674 2710<br>
Dept. of Science  =
; Fax: +45 4674 3011<br>
Roskilde University &n=
bsp; Mobile: +45 2320 6246<br>
P.O.Box 260 &nbs=
p; Mail: spange=
t]|[ruc.dk<br>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
Fra: owner-chemistry+spanget=3D=3Druc.dk]|[ccl.net [owner-chemistry+=
;spanget=3D=3Druc.dk]|[ccl.net] p&#229; vegne af Gustavo L.C. Moura gus=
tavo.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 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. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www=
.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94=
E15A372E6194CA8719D62642F674401374B5E80MBX2adrucdk_<br>
Content-Type: text/html; charset=3D"iso-8859-1"<br>
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<font face=3D"Courier New" size=3D"2"><br><=
br>
<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 pr=
imarily on the configuration interaction (CI) expansion. If the expansion i=
s 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 in=
troducing 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 'n=
on-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; &am=
p;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; &nbs=
p; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; Mail: spanget]|[ru=
c.dk<br><br>
DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br><b=
r>
------------------------------------------------------<br><br>
<br><br>
________________________________________<br><br>
Fra: owner-chemistry&#43;spanget=3D=3Druc.dk]|[ccl.net [owner-chemistry=
&#43;spanget=3D=3Druc.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><b=
r>
I have already searched on Google and, so far, have not found a PPP paramet=
er set that suits my needs.<br><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<br>
or MN equations has already been made. Second, I would like to have r=
esonance integrals that depend on the distance between the atoms (not a con=
stant as I have found in some places).<br><br>
I will be very grateful if someone out there points me in the right directi=
on.<br><br>
Sincerely yours,<br><br>
Gustavo L.C. Moura<br><br>
<br><br>
<br><br>
<br<br<br=3D<br<br><br>
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