From owner-chemistry@ccl.net Sun Mar  3 01:44:00 2013
From: "F A Pasha pashafa%x%yahoo.co.in" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: NTOs in g09
Message-Id: <-48370-130303014245-27512-LnQr5Pgk1qXtSiQI0Y5rVQ[A]server.ccl.net>
X-Original-From: "F  A Pasha" <pashafa*|*yahoo.co.in>
Date: Sun, 3 Mar 2013 01:42:44 -0500


Sent to CCL by: "F  A Pasha" [pashafa::yahoo.co.in]
Dear All
I am looking for the Natural Transition Orbitals (NTOs) in g09
for any system I am doing following steps
1 Optimization  standard method

2 TD DFT using 

%chk=TD
# geom=check guess=read TD=(50-50) b3lyp/6-31g* pop=(full)

3= NTO

%chk=TD_tran1
# Geom=AllCheck ChkBas Guess=(Read,Only)Density=(Check,Transition=1) pop=SaveNTO 


I am unable to form NTOs

any help is highly acknowledge.

Best
F A Pasha

pashafa]~[yahoo.co.in


From owner-chemistry@ccl.net Sun Mar  3 05:05:00 2013
From: "Sergio Manzetti sergio.manzetti ~ gmx.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: MQM
Message-Id: <-48371-130303050142-530-R0KHU4pzMwOlgk/OYlGfDA_-_server.ccl.net>
X-Original-From: "Sergio Manzetti" <sergio.manzetti{=}gmx.com>
Content-Type: multipart/alternative;
 boundary="========GMXBoundary89001362304891943213"
Date: Sun, 03 Mar 2013 11:01:31 +0100
MIME-Version: 1.0


Sent to CCL by: "Sergio Manzetti" [sergio.manzetti]^[gmx.com]
--========GMXBoundary89001362304891943213
Content-Type: text/plain; charset="utf-8"
Content-Transfer-Encoding: 8bit

Dear all, please note that in Molecular Quantum Mechanics (latest edition) the benzene moleculeis defined as C6v while cyclohexane is defined as D6

O2 is defined as Dinf h

Cheers

Sergio

--========GMXBoundary89001362304891943213
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: quoted-printable

<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Dear all=
, please note that in Molecular Quantum Mechanics (latest edition) the benz=
ene moleculeis defined as C6v while cyclohexane is defined as D6<br /><br /=
>O2 is defined as Dinf h<br /><br />Cheers<br /><br />Sergio</span></span>

--========GMXBoundary89001362304891943213--


From owner-chemistry@ccl.net Sun Mar  3 09:04:00 2013
From: "Jessica Koppen jvkoppen-#-oakland.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: NTOs in g09
Message-Id: <-48372-130303090014-10669-I0wan5JuQk9EydnR84yNPA(~)server.ccl.net>
X-Original-From: Jessica Koppen <jvkoppen ~~ oakland.edu>
Content-Type: multipart/alternative; boundary=f46d0434c0aa6c5b1e04d705a831
Date: Sun, 3 Mar 2013 09:00:07 -0500
MIME-Version: 1.0


Sent to CCL by: Jessica Koppen [jvkoppen]=[oakland.edu]
--f46d0434c0aa6c5b1e04d705a831
Content-Type: text/plain; charset=ISO-8859-1

Dear F A Pasha,

Here is the procedure:

1. geom opt
2. TDDFT  (note: you don't need pop=full).
3. A two step job that looks like this:

%chk=copy_root1.chk
#p geom=allcheck guess=(read,only) chkbas
  density=(check,transition=1) pop=(minimal,nto)

--link1--
%chk=copy_root1.chk
#p geom=allcheck guess=(read,only) chkbas
  density=(check,transition=1) pop=(minimal,savento)


----------------------------------
If you need to look at NTOs from more than one root make copies of your
checkpoint file from the TDDFT calculation. The eigenvalues and
coefficients for the NTOs from the excited state you call will be written
to the log file after the "savento" job finishes and you can use the .chk
file to visualize.

Best,
Jessica Koppen




On Sun, Mar 3, 2013 at 1:42 AM, F A Pasha pashafa%x%yahoo.co.in <
owner-chemistry a ccl.net> wrote:

>
> Sent to CCL by: "F  A Pasha" [pashafa::yahoo.co.in]
> Dear All
> I am looking for the Natural Transition Orbitals (NTOs) in g09
> for any system I am doing following steps
> 1 Optimization  standard method
>
> 2 TD DFT using
>
> %chk=TD
> # geom=check guess=read TD=(50-50) b3lyp/6-31g* pop=(full)
>
> 3= NTO
>
> %chk=TD_tran1
> # Geom=AllCheck ChkBas Guess=(Read,Only)Density=(Check,Transition=1)
> pop=SaveNTO
>
>
> I am unable to form NTOs
>
> any help is highly acknowledge.
>
> Best
> F A Pasha
>
> pashafa===yahoo.co.in>
>
>

--f46d0434c0aa6c5b1e04d705a831
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear F A Pasha,<br><br>Here is the procedure:<br><br>1. geom opt <br>2. TDD=
FT=A0 (note: you don&#39;t need pop=3Dfull). <br>3. A two step job that loo=
ks like this:<br><br><div><font face=3D"&#39;Courier New&#39;"><span>%chk=
=3Dcopy_root1.chk<br>
#p geom=3Dallcheck guess=3D(read,only) chkbas<br>=A0=A0density=3D(check,tra=
nsition=3D1) pop=3D(minimal,nto)<br><br>--link1--<br></span></font><font><s=
pan style=3D"font-family:&#39;Courier New&#39;"><span>%chk=3Dcopy_root1.chk=
<br></span></span><font face=3D"&#39;Courier New&#39;"><span>#p geom=3Dallc=
heck guess=3D(read,only) chkbas</span></font><font face=3D"&#39;Courier New=
&#39;"><span><br>
=A0=A0density=3D(check,transition=3D1) pop=3D(minimal,savento)</span></font=
></font></div>=A0<br><br>----------------------------------<br>If you need =
to look at NTOs from more than one root make copies of your checkpoint file=
 from the TDDFT calculation. The eigenvalues and coefficients for the NTOs =
> from the excited state you call will be written to the log file after the &=
quot;savento&quot; job finishes and you can use the .chk file to visualize.=
 <br>
<br>Best,<br>Jessica Koppen<br><br>=A0<br><br><br><div class=3D"gmail_quote=
">On Sun, Mar 3, 2013 at 1:42 AM, F A Pasha pashafa%x%<a href=3D"http://yah=
oo.co.in">yahoo.co.in</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-che=
mistry a ccl.net" target=3D"_blank">owner-chemistry a ccl.net</a>&gt;</span> wr=
ote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;F =A0A Pasha&quot; [pashafa::<a href=3D"http://yahoo.=
co.in" target=3D"_blank">yahoo.co.in</a>]<br>
Dear All<br>
I am looking for the Natural Transition Orbitals (NTOs) in g09<br>
for any system I am doing following steps<br>
1 Optimization =A0standard method<br>
<br>
2 TD DFT using<br>
<br>
%chk=3DTD<br>
# geom=3Dcheck guess=3Dread TD=3D(50-50) b3lyp/6-31g* pop=3D(full)<br>
<br>
3=3D NTO<br>
<br>
%chk=3DTD_tran1<br>
# Geom=3DAllCheck ChkBas Guess=3D(Read,Only)Density=3D(Check,Transition=3D1=
) pop=3DSaveNTO<br>
<br>
<br>
I am unable to form NTOs<br>
<br>
any help is highly acknowledge.<br>
<br>
Best<br>
F A Pasha<br>
<br>
pashafa=3D=3D=3D<a href=3D"http://yahoo.co.in" target=3D"_blank">yahoo.co.i=
n</a><br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br<br=<br<br>
<br>
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY a ccl.net">CHEMISTRY a ccl.n=
et</a> or use:<br>
=A0 =A0 =A0 <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST a ccl.net">CHEM=
ISTRY-REQUEST a ccl.net</a> or use<br>
=A0 =A0 =A0 <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
Subscribe/Unsubscribe:<br>
=A0 =A0 =A0 <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=
=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>
<br>
Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=
=3D"_blank">http://www.ccl.net</a><br>
<br>
Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.n=
et/jobs</a><br>
Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe=
rences/" target=3D"_blank">http://server.ccl.net/chemistry/announcements/co=
nferences/</a><br>
<br>
Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh=
tml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</=
a><br>
<br<br>
=A0 =A0 =A0 <a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">h=
ttp://www.ccl.net/spammers.txt</a><br>
<br>
RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" targe=
t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
<br>
<br>
</blockquote></div><br>

--f46d0434c0aa6c5b1e04d705a831--


From owner-chemistry@ccl.net Sun Mar  3 09:39:00 2013
From: "Marcel Swart marcel.swart|,|icrea.cat" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: On Symmetry
Message-Id: <-48373-130302131927-6909-VbnlrxofR0lpINGtJSnhRg{=}server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart#,#icrea.cat>
Content-Type: multipart/alternative; boundary="Apple-Mail=_AD2E4A41-9722-4A1B-814E-0317D040EF70"
Date: Sat, 2 Mar 2013 19:19:15 +0100
Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\))


Sent to CCL by: Marcel Swart [marcel.swart**icrea.cat]

--Apple-Mail=_AD2E4A41-9722-4A1B-814E-0317D040EF70
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset=iso-8859-1

Please take this discussion offline between the two of you.
Wikipedia gives a nice list of common point groups:
http://en.wikipedia.org/wiki/Molecular_symmetry#Common_point_groups
and defines the symmetry operations belonging to each one of them.

D(inf)h =3D> linear with inversion center, e.g. O2, N2
C(inf)v =3D> linear, e.g. CO
D(6h) =3D> hexagonal, e.g. benzene
C(2v) =3D> boat-form of cyclohexane

End of story.

On 02 Mar 2013, at 16:17, "Sergio Manzetti sergio.manzetti\a/gmx.com" =
<owner-chemistry%x%ccl.net> wrote:

> Yes, and I can probably sell you one too.
>=20
> But answer me on this Felipa Pineda Pideca, why are diatomic molecules =
belonging to a group called Dihedrals, when you need minimum of three =
atoms to define a dihedral?
>=20
> Sergio the bikemaker.
> =20
>> ----- Original Message -----
>> From: Felipe Pineda pideca : hotmail.com
>> Sent: 03/02/13 03:20 PM
>> To: Manzetti, Sergio 
>> Subject: CCL: On Symmetry
>> =20
>> it looks like u r reinventing the bike
>>=20
>> wikipedia is ur friend
>> =20
>> =20
>> From: owner-chemistry^^^ccl.net
>> To: fpineda^^^uni-bonn.de
>> Subject: CCL: On Symmetry
>> Date: Sat, 2 Mar 2013 11:29:04 +0100
>>=20
>> The subdivision of the three examples:
>>=20
>> O2
>> Benzene
>> Cyclohexane
>>=20
>>=20
>> could be best organized if O2 was assigned to a A.inf.  group, =
instead of D.inf.. The A would stand for A-hedral, given that one needs =
really three atoms to conclude a dihedral.
>>=20
>> Sergio
> =20


=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 Girona
Catalunya (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mail
marcel.swart%x%icrea.cat
marcel.swart%x%udg.edu
web
http://www.marcelswart.eu

vCard
addressbook://www.marcelswart.eu/MSwart.vcf
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D




--Apple-Mail=_AD2E4A41-9722-4A1B-814E-0317D040EF70
Content-Transfer-Encoding: quoted-printable
Content-Type: text/html;
	charset=iso-8859-1

<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html =
charset=3Diso-8859-1"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; =
">Please take this discussion offline between the two of =
you.<div>Wikipedia gives a nice list of common point =
groups:</div><div><a =
href=3D"http://en.wikipedia.org/wiki/Molecular_symmetry#Common_point_group=
s">http://en.wikipedia.org/wiki/Molecular_symmetry#Common_point_groups</a>=
</div><div>and defines the symmetry operations belonging to each one of =
them.</div><div><br></div><div>D(inf)h =3D&gt; linear with inversion =
center, e.g. O2, N2</div><div>C(inf)v =3D&gt; linear, e.g. =
CO</div><div>D(6h) =3D&gt; hexagonal, e.g. benzene</div><div>C(2v) =3D&gt;=
 boat-form of cyclohexane</div><div><br></div><div>End of =
story.</div><div><br><div><div>On 02 Mar 2013, at 16:17, "Sergio =
Manzetti sergio.manzetti\a/<a href=3D"http://gmx.com">gmx.com</a>" =
&lt;<a =
href=3D"mailto:owner-chemistry%x%ccl.net">owner-chemistry%x%ccl.net</a>&gt; =
wrote:</div><br class=3D"Apple-interchange-newline"><blockquote =
type=3D"cite"><span style=3D"font-family:Verdana"><span =
style=3D"font-size:12px">Yes, and I can probably sell you one =
too.<br><br>But answer me on this Felipa Pineda Pideca, why are diatomic =
molecules belonging to a group called Dihedrals, when you need minimum =
of three atoms to define a dihedral?<br><br>Sergio the bikemaker.<p =
style=3D"margin:0px; padding:0px;">&nbsp;</p><blockquote =
style=3D"border-left: 1px solid #CCC; padding-left: 5px; margin-left: =
5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" =
type=3D"cite"><div style=3D"margin: 0px; padding: 0px; "><span =
style=3D"font-family:Verdana"><span style=3D"font-size:12px">----- =
Original Message -----</span></span></div><div style=3D"margin: 0px; =
padding: 0px; "><span style=3D"font-family:Verdana"><span =
style=3D"font-size:12px">From: Felipe Pineda pideca : <a =
href=3D"http://hotmail.com">hotmail.com</a></span></span></div><div =
style=3D"margin: 0px; padding: 0px; "><span =
style=3D"font-family:Verdana"><span style=3D"font-size:12px">Sent: =
03/02/13 03:20 PM</span></span></div><div style=3D"margin: 0px; padding: =
0px; "><span style=3D"font-family:Verdana"><span =
style=3D"font-size:12px">To: Manzetti, Sergio =
</span></span></div><div style=3D"margin: 0px; padding: 0px; =
"><span style=3D"font-family:Verdana"><span =
style=3D"font-size:12px">Subject: CCL: On =
Symmetry</span></span></div>&nbsp;<div>it looks like u r reinventing the =
bike<br><br>wikipedia is ur friend<br>&nbsp;<div><div =
id=3D"SkyDrivePlaceholder">&nbsp;</div><hr id=3D"stopSpelling">From: =
owner-chemistry^^^<a href=3D"http://ccl.net">ccl.net</a><br>To: =
fpineda^^^<a href=3D"http://uni-bonn.de">uni-bonn.de</a><br>Subject: =
CCL: On Symmetry<br>Date: Sat, 2 Mar 2013 11:29:04 +0100<br><br><span =
style=3D"font-family:Verdana"><span style=3D"font-size:12px">The =
subdivision of the three =
examples:<br><br>O2<br>Benzene<br>Cyclohexane<br><br><br>could be best =
organized if O2 was assigned to a A.inf.&nbsp; group, instead of D.inf.. =
The A would stand for A-hedral, given that one needs really three atoms =
to conclude a =
dihedral.<br><br>Sergio</span></span></div></div></blockquote><p =
style=3D"margin:0px; padding:0px;">&nbsp;</p></span></span>
</blockquote></div><br><div apple-content-edited=3D"true">
<span class=3D"Apple-style-span" style=3D"border-collapse: separate; =
border-spacing: 0px; "><span class=3D"Apple-style-span" =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-style: normal; font-variant: normal; font-weight: =
normal; letter-spacing: normal; line-height: normal; orphans: 2; =
text-align: -webkit-auto; text-indent: 0px; text-transform: none; =
white-space: normal; widows: 2; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span =
class=3D"Apple-style-span" style=3D"border-collapse: separate; color: =
rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: =
normal; font-weight: normal; letter-spacing: normal; line-height: =
normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; =
text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; "><br =
class=3D"Apple-interchange-newline">=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>dr. =
Marcel Swart<br><br>ICREA Research Professor at<br>Institut de Qu=EDmica =
Computacional<br>Universitat de Girona<br><br>Facultat de =
Ci=E8ncies<br>Campus Montilivi<br>17071 Girona<br>Catalunya =
(Spain)<br><br>tel<br>+34-972-418861<br>fax<br>+34-972-418356<br>e-mail<br=
><a =
href=3D"mailto:marcel.swart%x%icrea.cat">marcel.swart%x%icrea.cat</a><br>marce=
l.swart%x%udg.edu<br>web<br>http://www.marcelswart.eu</span></span><div><br>=
<div><span class=3D"Apple-style-span" style=3D"border-collapse: =
separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: =
normal; font-variant: normal; font-weight: normal; letter-spacing: =
normal; line-height: normal; orphans: 2; text-align: -webkit-auto; =
text-indent: 0px; text-transform: none; white-space: normal; widows: 2; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; =
-webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span =
class=3D"Apple-style-span" style=3D"border-collapse: separate; color: =
rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: =
normal; font-weight: normal; letter-spacing: normal; line-height: =
normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; =
text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; =
">vCard</span></span></div><div><span class=3D"Apple-style-span" =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-style: normal; font-variant: normal; font-weight: =
normal; letter-spacing: normal; line-height: normal; orphans: 2; =
text-align: -webkit-auto; text-indent: 0px; text-transform: none; =
white-space: normal; widows: 2; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span =
class=3D"Apple-style-span" style=3D"border-collapse: separate; color: =
rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: =
normal; font-weight: normal; letter-spacing: normal; line-height: =
normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; =
text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0px; font-size: medium; "><a =
href=3D"addressbook://www.marcelswart.eu/MSwart.vcf">addressbook://www.mar=
celswart.eu/MSwart.vcf</a><br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</span><div><b=
r></div></span></div></div></span><br class=3D"Apple-interchange-newline">=

</div>
<br></div></body></html>=

--Apple-Mail=_AD2E4A41-9722-4A1B-814E-0317D040EF70--


From owner-chemistry@ccl.net Sun Mar  3 10:14:00 2013
From: "uekstrom..gmail.com uekstrom..gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: On Symmetry
Message-Id: <-48374-130302151840-2501-iuDx584H1PjfQPE3ZDf2wA+/-server.ccl.net>
X-Original-From: "uekstrom_-_gmail.com" <uekstrom_-_gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Sat, 2 Mar 2013 21:10:34 +0100
MIME-Version: 1.0


Sent to CCL by: "uekstrom#%#gmail.com" [uekstrom#%#gmail.com]
On Sat, Mar 2, 2013 at 8:16 PM, Sergio Manzetti
sergio.manzetti]_[gmx.com <owner-chemistry###ccl.net> wrote:
> Thank you, but where does the word "hedral" give its function?

I believe it refers to the faces of the two planes of reflection that
generate the dihedral group. The same applies, mutatis mutandis, to
the definition of the dihedral angle. My knowledge of both Greek and
the historical origins of group theory nomenclature is a bit spotty.

Ulf


From owner-chemistry@ccl.net Sun Mar  3 10:49:00 2013
From: "Felipe Pineda pideca#,#hotmail.com" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: On Symmetry
Message-Id: <-48375-130302162627-13633-SUS4YwTzjYDAT42n+ksySQ[-]server.ccl.net>
X-Original-From: Felipe Pineda <pideca()hotmail.com>
Content-Type: multipart/alternative;
	boundary="_8ee258ee-dad7-4626-aeab-34e53a75b063_"
Date: Sat, 2 Mar 2013 22:26:18 +0100
MIME-Version: 1.0


Sent to CCL by: Felipe Pineda [pideca\a/hotmail.com]
--_8ee258ee-dad7-4626-aeab-34e53a75b063_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable


Believe me=2C wikipedia is ur friend (http://en.wikipedia.org/wiki/Dihedral=
_group). Also in semantic issues. Otherwise subscribe and post to fom . cs.ny=
u.edu or consult an etymological dictionary if u r that concerned.


> From: owner-chemistry . ccl.net
> To: fpineda . uni-bonn.de
> Subject: CCL: On Symmetry
> Date: Sat=2C 2 Mar 2013 20:16:39 +0100
>=20
> Thank you=2C but where does the word "hedral" give its function?
>=20
> Sergio
> ----- Original Message -----
> > From: uekstrom%gmail.com uekstrom%gmail.com
> Sent: 03/02/13 07:09 PM
> To: Manzetti=2C Sergio=20
> Subject: CCL: On Symmetry
>=20
> Sent to CCL by: "uekstrom|=2C|gmail.com" [uekstrom|=2C|gmail.com] > But a=
nswer me on this Felipa Pineda Pideca=2C why are diatomic molecules > belon=
ging to a group called Dihedrals=2C when you need minimum of three atoms > =
to define a dihedral? Dihedral refers to the two planes of reflection that =
generate the group=2C not to any atoms.=20
 		 	   		  =

--_8ee258ee-dad7-4626-aeab-34e53a75b063_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html>
<head>
<style><!--
.hmmessage P
{
margin:0px=3B
padding:0px
}
body.hmmessage
{
font-size: 10pt=3B
font-family:Tahoma
}
--></style></head>
<body class=3D'hmmessage'><div dir=3D'ltr'>
Believe me=2C wikipedia is ur friend (http://en.wikipedia.org/wiki/Dihedral=
_group). Also in semantic issues. Otherwise subscribe and post to fom . cs.ny=
u.edu or consult an etymological dictionary if u r that concerned.<br><br><=
br><div><div id=3D"SkyDrivePlaceholder"></div>&gt=3B From: owner-chemistry . =
ccl.net<br>&gt=3B To: fpineda . uni-bonn.de<br>&gt=3B Subject: CCL: On Symmet=
ry<br>&gt=3B Date: Sat=2C 2 Mar 2013 20:16:39 +0100<br>&gt=3B <br>&gt=3B Th=
ank you=2C but where does the word "hedral" give its function?<br>&gt=3B <b=
r>&gt=3B Sergio<br>&gt=3B ----- Original Message -----<br>&gt=3B &gt=3B Fro=
m: uekstrom%gmail.com uekstrom%gmail.com<br>&gt=3B Sent: 03/02/13 07:09 PM<=
br>&gt=3B To: Manzetti=2C Sergio <br>&gt=3B Subject: CCL: On Symmetry<br>&g=
t=3B <br>&gt=3B Sent to CCL by: "uekstrom|=2C|gmail.com" [uekstrom|=2C|gmai=
l.com] &gt=3B But answer me on this Felipa Pineda Pideca=2C why are diatomi=
c molecules &gt=3B belonging to a group called Dihedrals=2C when you need m=
inimum of three atoms &gt=3B to define a dihedral? Dihedral refers to the t=
wo planes of reflection that generate the group=2C not to any atoms. <br></=
div> 		 	   		  </div></body>
</html>=

--_8ee258ee-dad7-4626-aeab-34e53a75b063_--


From owner-chemistry@ccl.net Sun Mar  3 16:37:01 2013
From: "Jason D Acchioli jdacchio|,|gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Question on EHMO program
Message-Id: <-48376-130303163407-23019-LaJ3Ien0VqEj/dqtbKbz8g _ server.ccl.net>
X-Original-From: "Jason D'Acchioli" <jdacchio ~~ gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=us-ascii
Date: Sun, 3 Mar 2013 15:33:59 -0600
Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\))


Sent to CCL by: "Jason D'Acchioli" [jdacchio]_[gmail.com]
All,

	You can get YAeHMOP at: 

http://yaehmop.sourceforge.net

	Getting it to run on Mac OS X requires tweaking. 

	You can also use Carlo Mealli's CaCAO: 

http://www.chembio.uoguelph.ca/oakley/310/cacao/cacao.htm

	It is quite nice for performing fragment MO calculations, and for giving a rough MO picture before doing higher-level theory. 

Jason



On Mar 2, 2013, at 2:28 PM, "Salter-Duke, Brian James  brian.james.duke|*|gmail.com" <owner-chemistry(-)ccl.net> wrote:

> 
> Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke++gmail.com]
> On Sat, Mar 02, 2013 at 02:35:59AM -0500, Yi-Ping Tong typ2469[]126.com wrote:
>> 
>> Sent to CCL by: "Yi-Ping  Tong" [typ2469]=[126.com]
>> Dear,
> 
>> Doe,s anybodies could tell me about EHMO (extended huckel molecular
>> orbital theory and its calculational program? Is it can calculate any
>> molecular system? e.g. non-pi bond molecule, ethane. Where can I get
>> this program?  Thank you!
> 
> I think YAEHMO (Yet Another Extended Molecular Orbital) Program is still
> available from the Hoffmann group. Let me know privately if you can not
> get it.
> 
> Brian.> 
> 
> -- 
>   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke[]monash.edu
>                    Adjunct Associate Professor
>            Monash Institute of Pharmaceutical Sciences
>      Monash University Parkville Campus, VIC 3052, Australia> 
> 

*******************************************
Jason D'Acchioli
Associate Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu


NOTICE: This E-mail and any attachments may contain confidential information. Use and further disclosure of the information by the recipient must be consistent with applicable laws, regulations and agreements. If you received this E-mail in error, please notify the sender; delete the E-mail; and do not use, disclose or store the information it contains.


From owner-chemistry@ccl.net Sun Mar  3 23:36:01 2013
From: "vinod kasam vkasam]-[coh.org" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: ROCS openeye
Message-Id: <-48377-130303225857-30424-RsUCIPoDAgb6kyAJv6+kWw!=!server.ccl.net>
X-Original-From: "vinod  kasam" <vkasam{:}coh.org>
Date: Sun, 3 Mar 2013 22:58:56 -0500


Sent to CCL by: "vinod  kasam" [vkasam]-[coh.org]
Hi Everyone

I want to to ROCS software of openeye software to compare a query molecule to 
database of compounds(conformations), WITHOUT ALIGNING THE DATABASE COMPOUNDS 
TO THE QUERY COMPOUND, using color score in ROCS. The purpose is to compare the 
chemical features between query compounds and database compounds.

Does anyone help with the ROCS syntax in this regard.

Thank you,

Vinod Kasam 
Email: vkasam]|[coh.org