From owner-chemistry@ccl.net Wed Aug 19 17:15:01 2015
From: "Kaci Tiziouzou kaci.tiziouzou/./gmail.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: UV-Visible spectrum
Message-Id: <-51596-150819171145-23645-i1WUxH4DXlDCu4OZ2H+2kQ#,#server.ccl.net>
X-Original-From: Kaci Tiziouzou <kaci.tiziouzou|a|gmail.com>
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Date: Wed, 19 Aug 2015 15:11:40 -0600
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Sent to CCL by: Kaci Tiziouzou [kaci.tiziouzou::gmail.com]
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Hi all,

Can anyone share with me the procedure that I can use to get a UV-VIS
spectrum for Benzene. I am currently using the TD-SCF in gaussian 09 with a
6-31G basis set (Hartree Fock) and my value is way below the experimental.

I must be doing something wrong!!

Thanks in advance

K.T

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<div dir=3D"ltr">Hi all,<div><br></div><div>Can anyone share with me the pr=
ocedure that I can use to get a UV-VIS spectrum for Benzene. I am currently=
 using the TD-SCF in gaussian 09 with a 6-31G basis set (Hartree Fock) and =
my value is way below the experimental.</div><div><br></div><div>I must be =
doing something wrong!!</div><div><br></div><div>Thanks in advance</div><di=
v><br></div><div>K.T</div></div>

--f46d044272041ea61c051db07b8e--


From owner-chemistry@ccl.net Wed Aug 19 19:14:00 2015
From: "Abrash, Samuel sabrash:richmond.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: UV-Visible spectrum
Message-Id: <-51597-150819190936-27968-tkhyhQDSe/8dvY8UTYIxkA^server.ccl.net>
X-Original-From: "Abrash, Samuel" <sabrash() richmond.edu>
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Date: Wed, 19 Aug 2015 23:09:09 +0000
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Sent to CCL by: "Abrash, Samuel" [sabrash=richmond.edu]
This is a problem that is very well studied and very computationally challenging.  I believe that very high level calculations such as CAS-MRCI with a large basis set are required to treat this with any accuracy at all.

Best regards,
Sam Abrash

Sent from my iPhone

> On Aug 19, 2015, at 6:37 PM, Kaci Tiziouzou kaci.tiziouzou/./gmail.com <owner-chemistry###ccl.net> wrote:
> 
> Hi all,
> 
> Can anyone share with me the procedure that I can use to get a UV-VIS spectrum for Benzene. I am currently using the TD-SCF in gaussian 09 with a 6-31G basis set (Hartree Fock) and my value is way below the experimental.
> 
> I must be doing something wrong!!
> 
> Thanks in advance
> 
> K.T


From owner-chemistry@ccl.net Wed Aug 19 21:39:00 2015
From: "Jim Kress jimkress35#,#gmail.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: UV-Visible spectrum
Message-Id: <-51598-150819212158-5913-wzHwJ910l/xuGMiz83G3GA*_*server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35__gmail.com>
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Sent to CCL by: "Jim Kress" [jimkress35|,|gmail.com]
This is a multipart message in MIME format.

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Try ORCA.  It was developed to do spectral simulations and works =
extremely well.

=20

https://orcaforum.cec.mpg.de/portal.php

=20

Jim Kress

=20

> From: owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net] On Behalf Of =
Kaci Tiziouzou kaci.tiziouzou/./gmail.com
Sent: Wednesday, August 19, 2015 5:12 PM
To: Kress, Jim  <jimkress35|,|gmail.com>
Subject: CCL:G: UV-Visible spectrum

=20

Hi all,

=20

Can anyone share with me the procedure that I can use to get a UV-VIS =
spectrum for Benzene. I am currently using the TD-SCF in gaussian 09 =
with a 6-31G basis set (Hartree Fock) and my value is way below the =
experimental.

=20

I must be doing something wrong!!

=20

Thanks in advance

=20

K.T


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link=3D"#0563C1" vlink=3D"#954F72"><div class=3DWordSection1><p =
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
>Try ORCA.=C2=A0 It was developed to do spectral simulations and works =
extremely well.<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><a =
href=3D"https://orcaforum.cec.mpg.de/portal.php">https://orcaforum.cec.mp=
g.de/portal.php</a><o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
>Jim Kress<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><b><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span><=
/b><span style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'> =
owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net] <b>On Behalf =
Of </b>Kaci Tiziouzou kaci.tiziouzou/./gmail.com<br><b>Sent:</b> =
Wednesday, August 19, 2015 5:12 PM<br><b>To:</b> Kress, Jim  =
&lt;jimkress35|,|gmail.com&gt;<br><b>Subject:</b> CCL:G: UV-Visible =
spectrum<o:p></o:p></span></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><p class=3DMsoNormal>Hi =
all,<o:p></o:p></p><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Can anyone share with me the procedure that I can use =
to get a UV-VIS spectrum for Benzene. I am currently using the TD-SCF in =
gaussian 09 with a 6-31G basis set (Hartree Fock) and my value is way =
below the experimental.<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p class=3DMsoNormal>I =
must be doing something wrong!!<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Thanks in advance<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>K.T<o:p></o:p></p></div></div></div></body></html>
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From owner-chemistry@ccl.net Wed Aug 19 22:47:00 2015
From: "Hao-Bo Guo guohaobo{:}gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: UV-Visible spectrum
Message-Id: <-51599-150819224541-2257-v/VcgN41IabAaimdRMu/fA*o*server.ccl.net>
X-Original-From: Hao-Bo Guo <guohaobo]^[gmail.com>
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Date: Wed, 19 Aug 2015 22:45:36 -0400
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Sent to CCL by: Hao-Bo Guo [guohaobo() gmail.com]
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Try TDDFT. Several functionals may do an excellent job for benzene,
especially the range-separated functionals CAM-B3LYP, wB97XD, LC-wPBE.
Others such as doubly hybrid B2PLYPD, and meta-GGA hybrid M06-2X, may also
do a good job for benzene. The basis set you used may be too small, but
acceptable. Your really need an assessment for the functionals, basis set
etc, using the experimental spectra as the reference.
----From my experience in TDDFT calculations of the benzoic acid
derivatives (JPCA 2012). Hao-Bo Guo

On Wed, Aug 19, 2015 at 5:11 PM, Kaci Tiziouzou kaci.tiziouzou/./gmail.com <
owner-chemistry]=[ccl.net> wrote:

> Hi all,
>
> Can anyone share with me the procedure that I can use to get a UV-VIS
> spectrum for Benzene. I am currently using the TD-SCF in gaussian 09 with a
> 6-31G basis set (Hartree Fock) and my value is way below the experimental.
>
> I must be doing something wrong!!
>
> Thanks in advance
>
> K.T
>

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<div dir=3D"ltr"><div>Try TDDFT. Several functionals may do an excellent jo=
b for benzene, especially the range-separated functionals CAM-B3LYP, wB97XD=
, LC-wPBE. Others such as doubly hybrid B2PLYPD, and meta-GGA hybrid M06-2X=
, may also do a good job for benzene. The basis set you used may be too sma=
ll, but acceptable. Your really need an assessment for the functionals, bas=
is set etc, using the experimental spectra as the reference. <br>----From m=
y experience in TDDFT calculations of the benzoic acid derivatives (JPCA 20=
12). Hao-Bo Guo<br></div></div><div class=3D"gmail_extra"><br><div class=3D=
"gmail_quote">On Wed, Aug 19, 2015 at 5:11 PM, Kaci Tiziouzou kaci.tiziouzo=
u/./<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a hre=
f=3D"mailto:owner-chemistry]=[ccl.net" target=3D"_blank">owner-chemistry]=[ccl.=
net</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" style=3D"mar=
gin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr=
">Hi all,<div><br></div><div>Can anyone share with me the procedure that I =
can use to get a UV-VIS spectrum for Benzene. I am currently using the TD-S=
CF in gaussian 09 with a 6-31G basis set (Hartree Fock) and my value is way=
 below the experimental.</div><div><br></div><div>I must be doing something=
 wrong!!</div><div><br></div><div>Thanks in advance</div><span class=3D"HOE=
nZb"><font color=3D"#888888"><div><br></div><div>K.T</div></font></span></d=
iv>
</blockquote></div><br></div>

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