From owner-chemistry@ccl.net Thu Jul 16 13:17:01 2020
From: "Rebecca Gieseking gieseking[*]brandeis.edu" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: Release of MOPAC with INDO/S semiempirical Hamiltonian
Message-Id: <-54141-200716110735-26961-AxwW0lPcefvwQOuucvsVgg/./server.ccl.net>
X-Original-From: Rebecca Gieseking <gieseking++brandeis.edu>
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Date: Thu, 16 Jul 2020 11:07:12 -0400
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Sent to CCL by: Rebecca Gieseking [gieseking(0)brandeis.edu]
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All,

The latest public release of MOPAC (available to academics for free use
> from  http://openmopac.net/) newly includes the INDO/S semiempirical
Hamiltonian, which has parameters designed to reproduce excited-state
energies at the CIS level and can cheaply model states with large
double-excitation character using CISD or MRCI. The code also includes
COSMO solvent corrections, including state-specific excited-state
corrections for all INDO/CI approaches in the code.

A pre-print with more details on the code is available at
https://doi.org/10.26434/chemrxiv.12639974

Best,
Rebecca Gieseking
gieseking[a]brandeis.edu

-- 
Rebecca L. M. Gieseking
Assistant Professor of Chemistry
Brandeis University
415 South Street, MS 15
Waltham, MA 02453

Office: Shapiro Science Center 3-12
Phone: 781-736-2511
https://sites.google.com/a/brandeis.edu/gieseking/

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<div dir=3D"ltr"><div>All,</div><div><br></div><div>The latest public relea=
se of MOPAC (available to academics for free use from=C2=A0 <a href=3D"http=
://openmopac.net/">http://openmopac.net/</a>) newly includes the INDO/S sem=
iempirical Hamiltonian, which has parameters designed to reproduce excited-=
state energies at the CIS level and can cheaply model states with large dou=
ble-excitation character using CISD or MRCI. The code also includes COSMO s=
olvent corrections, including state-specific excited-state corrections for =
all INDO/CI approaches in the code. <br></div><div><br></div><div>A pre-pri=
nt with more details on the code is available at <a href=3D"https://doi.org=
/10.26434/chemrxiv.12639974">https://doi.org/10.26434/chemrxiv.12639974</a>=
</div><div><br></div><div>Best,</div><div>Rebecca Gieseking</div><div><a hr=
ef=3D"mailto:gieseking[a]brandeis.edu">gieseking[a]brandeis.edu</a><br></div><d=
iv><br>-- <br><div dir=3D"ltr" class=3D"gmail_signature" data-smartmail=3D"=
gmail_signature"><div dir=3D"ltr"><div><div dir=3D"ltr"><font color=3D"#888=
888">Rebecca L. M. Gieseking<div>Assistant Professor<span style=3D"letter-s=
pacing:0.2px">=C2=A0of Chemistry</span></div><div>Brandeis University</div>=
<div>415 South Street, MS 15</div><div>Waltham, MA 02453</div><div><br></di=
v><div>Office: Shapiro Science Center 3-12</div><div>Phone: 781-736-2511</d=
iv><div><span style=3D"font-size:12.8px"><a href=3D"https://sites.google.co=
m/a/brandeis.edu/gieseking/" target=3D"_blank">https://sites.google.com/a/b=
randeis.edu/gieseking/</a></span></div></font></div></div></div></div></div=
></div>

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