From owner-chemistry@ccl.net Wed Jul 13 07:56:01 2016
From: "Norrby, Per-Ola Per-Ola.Norrby!^!astrazeneca.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: Radical-to-cation calculation Gaussian
Message-Id: <-52298-160713014830-12473-q/BwFVkurQSs99jkTYCSLg.@.server.ccl.net>
X-Original-From: "Norrby, Per-Ola" <Per-Ola.Norrby : astrazeneca.com>
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Date: Wed, 13 Jul 2016 05:48:22 +0000
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Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-#-astrazeneca.com]
Dear Raphael,

The electron will not be free in any realistic scenario. You have to have a hypothesis of what is your electron acceptor, and then calculate the energy of the bimolecular reaction:

A.  +  B+  <=>  A+  +  B.

Warning: if your electron acceptor is not a cation, so that you actually change overall charge in the reaction (going from two neutrals to a cation and an anion), you will get huge errors with most common theories; the solvation models are generally not good enough.

/Per-Ola

-----Original Message-----
> From: owner-chemistry+per-ola.norrby==astrazeneca.com!=!ccl.net [mailto:owner-chemistry+per-ola.norrby==astrazeneca.com!=!ccl.net] On Behalf Of Raphael Martinez raphaelmartinez1983[*]gmail.com
Sent: den 13 juli 2016 04:20
To: Norrby, Per-Ola <Per-Ola.Norrby!=!astrazeneca.com>
Subject: CCL: Radical-to-cation calculation Gaussian


Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983^gmail.com] Dear all, Please forgive me in advance if my question is too simple. I have an organic molecule, it is a hydrocarbon which contains a radical. I have optimized the geometry of the structure and calculated its energy using DFT. Now, I am planning to calculate the exact same molecule, but in its cationic form, so minus 1 electron. I need to place this to molecules relative to each other in a reaction path. In order for me to be able to compared the energies between the two structures, do I have to add the energy of an electron to the cationic form?, or do I have to do something else is order to be able to compared them? Or I do not need to do anything at all? Thanks for the help.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt________________________________


Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.


From owner-chemistry@ccl.net Wed Jul 13 10:26:01 2016
From: "Brian Skinn bskinn{=}alum.mit.edu" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: Radical-to-cation calculation Gaussian
Message-Id: <-52299-160713101313-19840-FghTnz87uRThZEpb/aHNEA.@.server.ccl.net>
X-Original-From: Brian Skinn <bskinn.:.alum.mit.edu>
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Date: Wed, 13 Jul 2016 10:12:46 -0400
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Sent to CCL by: Brian Skinn [bskinn__alum.mit.edu]
--94eb2c07c55ef5e748053784fb9d
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Per-Ola-

Basis set selection will pose challenges in the A + B -> A+ + B- case too,
will it not?  The diffuse functions likely necessary for a good description
of the anion will potentially cause problems in convergence of the cation?

-Brian

On Wed, Jul 13, 2016 at 1:48 AM, Norrby, Per-Ola Per-Ola.Norrby!^!
astrazeneca.com <owner-chemistry*o*ccl.net> wrote:

>
> Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-#-astrazeneca.com]
> Dear Raphael,
>
> The electron will not be free in any realistic scenario. You have to have
> a hypothesis of what is your electron acceptor, and then calculate the
> energy of the bimolecular reaction:
>
> A.  +  B+  <=>  A+  +  B.
>
> Warning: if your electron acceptor is not a cation, so that you actually
> change overall charge in the reaction (going from two neutrals to a cation
> and an anion), you will get huge errors with most common theories; the
> solvation models are generally not good enough.
>
> /Per-Ola
>
> -----Original Message-----
> > From: owner-chemistry+per-ola.norrby==astrazeneca.com^ccl.net [mailto:
> owner-chemistry+per-ola.norrby==astrazeneca.com^ccl.net] On Behalf Of
> Raphael Martinez raphaelmartinez1983[*]gmail.com
> Sent: den 13 juli 2016 04:20
> To: Norrby, Per-Ola <Per-Ola.Norrby^astrazeneca.com>
> Subject: CCL: Radical-to-cation calculation Gaussian
>
>
> Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983^gmail.com] Dear
> all, Please forgive me in advance if my question is too simple. I have an
> organic molecule, it is a hydrocarbon which contains a radical. I have
> optimized the geometry of the structure and calculated its energy using
> DFT. Now, I am planning to calculate the exact same molecule, but in its
> cationic form, so minus 1 electron. I need to place this to molecules
> relative to each other in a reaction path. In order for me to be able to
> compared the energies between the two structures, do I have to add the
> energy of an electron to the cationic form?, or do I have to do something
> else is order to be able to compared them? Or I do not need to do anything
> at all? Thanks for the help.http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt________________________________
>
>
> Confidentiality Notice: This message is private and may contain
> confidential and proprietary information. If you have received this message
> in error, please notify us and remove it from your system and note that you
> must not copy, distribute or take any action in reliance on it. Any
> unauthorized use or disclosure of the contents of this message is not
> permitted and may be unlawful.>
>
>

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<div dir=3D"ltr"><div>Per-Ola-</div><div><br></div>Basis set selection will=
 pose challenges in the A + B -&gt; A+ + B- case too, will it not?=C2=A0 Th=
e diffuse functions likely necessary for a good description of the anion wi=
ll potentially cause problems in convergence of the cation?=C2=A0<div><br><=
/div><div>-Brian</div><div class=3D"gmail_extra"><br><div class=3D"gmail_qu=
ote">On Wed, Jul 13, 2016 at 1:48 AM, Norrby, Per-Ola Per-Ola.Norrby!^!<a h=
ref=3D"http://astrazeneca.com" target=3D"_blank">astrazeneca.com</a> <span =
dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry*o*ccl.net" target=3D"_blank=
">owner-chemistry*o*ccl.net</a>&gt;</span> wrote:<br><blockquote class=3D"gma=
il_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-lef=
t:1ex"><br>
Sent to CCL by: &quot;Norrby, Per-Ola&quot; [Per-Ola.Norrby-#-<a href=3D"ht=
tp://astrazeneca.com" rel=3D"noreferrer" target=3D"_blank">astrazeneca.com<=
/a>]<br>
Dear Raphael,<br>
<br>
The electron will not be free in any realistic scenario. You have to have a=
 hypothesis of what is your electron acceptor, and then calculate the energ=
y of the bimolecular reaction:<br>
<br>
A.=C2=A0 +=C2=A0 B+=C2=A0 &lt;=3D&gt;=C2=A0 A+=C2=A0 +=C2=A0 B.<br>
<br>
Warning: if your electron acceptor is not a cation, so that you actually ch=
ange overall charge in the reaction (going from two neutrals to a cation an=
d an anion), you will get huge errors with most common theories; the solvat=
ion models are generally not good enough.<br>
<br>
/Per-Ola<br>
<br>
-----Original Message-----<br>
&gt; From: owner-chemistry+per-ola.norrby=3D=3D<a href=3D"http://astrazenec=
a.com" rel=3D"noreferrer" target=3D"_blank">astrazeneca.com</a>^<a href=3D"=
http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a> [mailto:<a=
 href=3D"mailto:owner-chemistry%2Bper-ola.norrby" target=3D"_blank">owner-c=
hemistry+per-ola.norrby</a>=3D=3D<a href=3D"http://astrazeneca.com" rel=3D"=
noreferrer" target=3D"_blank">astrazeneca.com</a>^<a href=3D"http://ccl.net=
" rel=3D"noreferrer" target=3D"_blank">ccl.net</a>] On Behalf Of Raphael Ma=
rtinez raphaelmartinez1983[*]<a href=3D"http://gmail.com" rel=3D"noreferrer=
" target=3D"_blank">gmail.com</a><br>
Sent: den 13 juli 2016 04:20<br>
To: Norrby, Per-Ola &lt;Per-Ola.Norrby^<a href=3D"http://astrazeneca.com" r=
el=3D"noreferrer" target=3D"_blank">astrazeneca.com</a>&gt;<br>
Subject: CCL: Radical-to-cation calculation Gaussian<br>
<br>
<br>
Sent to CCL by: &quot;Raphael=C2=A0 Martinez&quot; [raphaelmartinez1983^<a =
href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a=
>] Dear all, Please forgive me in advance if my question is too simple. I h=
ave an organic molecule, it is a hydrocarbon which contains a radical. I ha=
ve optimized the geometry of the structure and calculated its energy using =
DFT. Now, I am planning to calculate the exact same molecule, but in its ca=
tionic form, so minus 1 electron. I need to place this to molecules relativ=
e to each other in a reaction path. In order for me to be able to compared =
the energies between the two structures, do I have to add the energy of an =
electron to the cationic form?, or do I have to do something else is order =
to be able to compared them? Or I do not need to do anything at all? Thanks=
 for the help.<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehtt=
p://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt___=
_____________________________" rel=3D"noreferrer" target=3D"_blank">http://=
www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_un=
sub.shtmlhttp://www.ccl.net/spammers.txt________________________________</a=
><br>
<br>
<br>
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please notify us and remove it from your system and note that you must not =
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--94eb2c07c55ef5e748053784fb9d--


From owner-chemistry@ccl.net Wed Jul 13 12:14:00 2016
From: "Norrby, Per-Ola Per-Ola.Norrby[-]astrazeneca.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: Radical-to-cation calculation Gaussian
Message-Id: <-52300-160713120531-23787-+kLRHPYrfJDI8PzOibj/hg(~)server.ccl.net>
X-Original-From: "Norrby, Per-Ola" <Per-Ola.Norrby],[astrazeneca.com>
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Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby^^^astrazeneca.com]
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