From owner-chemistry@ccl.net Wed Oct 11 11:44:01 2017
From: "Bhargava Anusuri bhargava.anusuri ~ gmail.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: HIBRIDON Help
Message-Id: <-53038-171011114245-20937-ZZUaOR/37qPlcRLMojZ5sg#%#server.ccl.net>
X-Original-From: Bhargava Anusuri <bhargava.anusuri(!)gmail.com>
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Date: Wed, 11 Oct 2017 21:12:39 +0530
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Sent to CCL by: Bhargava Anusuri [bhargava.anusuri[]gmail.com]
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I am trying to calculate integral cross sections for rotational excitations
within different spin orbit manifolds of NO molecule (Doublet Pi) by
Lithium ion scattering using Prof. Millard Alexander's HIBRIDON code (
http://www2.chem.umd.edu/groups/alexander/hibridon/hib43/hibhelp.html). But
I am not able to decipher the output. I tried the commands 'PRINTC' and
'INTCRS'. I request anybody who previously worked with HIBRIDON to help me
understand the output.

Thank you very much,

Bhargava Anusuri,
C/O Prof. Sanjay Kumar,
Dept. of Chemistry,
IIT Madras,
Chennai-36,
India.

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<div dir=3D"ltr">I am trying to calculate integral cross sections for rotat=
ional excitations within different spin orbit manifolds of NO molecule (Dou=
blet Pi) by Lithium ion scattering using Prof. Millard Alexander&#39;s HIBR=
IDON code (<a href=3D"http://www2.chem.umd.edu/groups/alexander/hibridon/hi=
b43/hibhelp.html">http://www2.chem.umd.edu/groups/alexander/hibridon/hib43/=
hibhelp.html</a>). But I am not able to decipher the output. I tried the co=
mmands &#39;PRINTC&#39; and &#39;INTCRS&#39;. I request anybody who previou=
sly worked with HIBRIDON to help me understand the output.<div><br></div><d=
iv>Thank you very much,</div><div><br></div><div>Bhargava Anusuri,</div><di=
v>C/O Prof. Sanjay Kumar,</div><div>Dept. of Chemistry,</div><div>IIT Madra=
s,</div><div>Chennai-36,</div><div>India.</div></div>

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From owner-chemistry@ccl.net Wed Oct 11 12:19:00 2017
From: "Devendra Yadav devjnusps]=[gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: information ...
Message-Id: <-53039-171010073642-16627-y85jtW8BuKrpqiQ2NGqXtg%server.ccl.net>
X-Original-From: Devendra Yadav <devjnusps(~)gmail.com>
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Date: Tue, 10 Oct 2017 17:06:35 +0530
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Sent to CCL by: Devendra Yadav [devjnusps(0)gmail.com]
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I am trying to do TDDFT calculation to find out the uv vis abs spectrum of
the molecule through ORCA software I am creating input file in Avogadro and
unable to run,   getting problem to fit the basis set or something else?
please help provide some video or right directions


thank you

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<div dir=3D"ltr">I am trying to do TDDFT calculation to find out the uv vis=
 abs spectrum of the molecule through ORCA software I am creating input fil=
e in Avogadro and unable to run,=C2=A0 =C2=A0getting problem to fit the bas=
is set or something else? please help provide some video or right direction=
s<div><br></div><div><br></div><div>thank you</div><div><br></div></div>

--f403043a0150422950055b2fb8f8--


From owner-chemistry@ccl.net Wed Oct 11 15:08:01 2017
From: "Geoffrey Hutchison geoff.hutchison(_)gmail.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: information ...
Message-Id: <-53040-171011144451-6449-4A2RiB5vb1UHLv7YIwhQuQ-$-server.ccl.net>
X-Original-From: Geoffrey Hutchison <geoff.hutchison]|[gmail.com>
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Date: Wed, 11 Oct 2017 14:44:39 -0400
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Sent to CCL by: Geoffrey Hutchison [geoff.hutchison{:}gmail.com]
> I am trying to do TDDFT calculation to find out the uv vis abs spectrum of the molecule through ORCA software I am creating input file in Avogadro and unable to run,   getting problem to fit the basis set or something else? please help provide some video or right directions

Reporting your exact input and error message would be extremely helpful towards resolving your problem.

Best regards,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh##pitt.edu
twitter: ##ghutchis
web: https://hutchison.chem.pitt.edu/