From owner-chemistry@ccl.net Thu Jul 16 13:17:01 2020 From: "Rebecca Gieseking gieseking[*]brandeis.edu" 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 Content-Type: multipart/alternative; boundary="000000000000cbc18105aa906598" Date: Thu, 16 Jul 2020 11:07:12 -0400 MIME-Version: 1.0 Sent to CCL by: Rebecca Gieseking [gieseking(0)brandeis.edu] --000000000000cbc18105aa906598 Content-Type: text/plain; charset="UTF-8" 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/ --000000000000cbc18105aa906598 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
All,

The latest public relea= se of MOPAC (available to academics for free use from=C2=A0 http://openmopac.net/) 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.

A pre-pri= nt 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=C2=A0of Chemistry
Brandeis University
=
415 South Street, MS 15
Waltham, MA 02453

Office: Shapiro Science Center 3-12
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