openmopac.net

Stewart Computational Chemistry - MOPAC Home Page

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Most users use MOPAC with a Graphical User Interface. Is MOPAC2012 with improved handling of biomolecules. If a bug is detected, please send a message by E-mail. To MrMOPAC@ATT.net, along with an example illustrating the bug. If you qualify for Academic not-for-profit use and already have a password for MOPAC 2012, go straight to download. Otherwise request a password and download.

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Stewart Computational Chemistry - MOPAC Home Page | openmopac.net Reviews

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MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Most users use MOPAC with a Graphical User Interface. Is MOPAC2012 with improved handling of biomolecules. If a bug is detected, please send a message by E-mail. To MrMOPAC@ATT.net, along with an example illustrating the bug. If you qualify for Academic not-for-profit use and already have a password for MOPAC 2012, go straight to download. Otherwise request a password and download.

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6 recent publications

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8 references

9 and citations

10 instructions and manual

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Stewart Computational Chemistry - MOPAC Home Page | openmopac.net Reviews

https://openmopac.net

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Most users use MOPAC with a Graphical User Interface. Is MOPAC2012 with improved handling of biomolecules. If a bug is detected, please send a message by E-mail. To MrMOPAC@ATT.net, along with an example illustrating the bug. If you qualify for Academic not-for-profit use and already have a password for MOPAC 2012, go straight to download. Otherwise request a password and download.

INTERNAL PAGES

openmopac.net

1

Requirements for using GPU versions of MOPAC

http://www.openmopac.net/Manual/Requirements_for_GPU_MOPAC.html

Requirements for using CPU-GPU versions of MOPAC. There are several requirements for a CPU-GPU version of MOPAC. These are:. He computer must have. A NVIDIA GPU Card installed. This card needs to have a Compute Capability equal or superior to 2.0. To check if your GPU is supported, go to. Https:/ developer.nvidia.com/cuda-gpus. NVIDIA CUDA Toolkit must be installed. The CUDA toolkit is not installed, go to. Https:/ developer.nvidia.com/cuda-downloads. And download and install it. Export MKL NUM THREADS=XX.

2

Application form for an Academic license for MOPAC

http://www.openmopac.net/redirect_download_form.html

Request for an Academic license for MOPAC 2016. MOPAC2016 is available free for academic, not-for-profit use. Please complete the following form to request a license key. An email address from a bona-fide academic institution is required. If you already have a license for MOPAC2016, please download a new executable. Do NOT fill out this form. E-mail address for license key:. An E-mail message containing this information will be sent to SCC. A reply can be expected in one to two days.

3

MOPAC2012 Home Page

http://www.openmopac.net/MOPAC2012.html

MOPAC2012 is the successor to MOPAC2009. MOPAC2009 will no longer. Be supported. Customers with MOPAC2009 support will be able to upgrade to MOPAC2012 at no cost. What's new in MOPAC2012? 149; The semiempirical method PM7. This has improved accuracy for. Systems that were not used in the parameter optimization process. The MOZYME function. This is a linear-scaling SCF technique. Suitable for modeling proteins. 149; NEW parameterization (PM6) using experimental and ab initio. 149; FREE to academics.

4

PM7-TS Barrier Heights

http://www.openmopac.net/PM7_accuracy/Barrier_heights.html

Hc1 - Cyclobutene → butadiene. Hc2 - Hexatriene → cycloheadiene. Hc3 - Dimethylene → cyclobuta - benzene. Hc4 - Pentadiene → Pentadiene. Hc5 - Cyclobutadiene → cyclobutadiene. Hc6 - 1,5 Hexadiene → 1,5 hexadiene. Hc7 - Ethylene butadiene → cyclohexene. Hc8 - Cyclobutadiene ethylene, Diels Alder. Hc9 - Two cyclopentadiene, Diels Alder. Hc10 - Cyclonona-1,4,7-triene, Ring opening. Hc11 - Cycloduodeca-1,5,9-triene, Ring opening. Heterocycle → N. Heterocycle → N. Heterocycle → N. Heterocycle → N. 8594; HF CH.

5

MOPAC2009 Home Page

http://www.openmopac.net/MOPAC2009.html

MOPAC2009 is the successor to MOPAC2007. MOPAC2007 will no longer. Be supported. Customers with MOPAC2007 support will be able to upgrade. To MOPAC2009 at no cost. What's new in MOPAC2009? 149; The MOZYME function. This is a linear-scaling SCF technique. Suitable for modeling proteins. 149; NEW parameterization (PM6) using experimental and ab initio. 149; More accurate* heats of formation and geometries. 149; ALL main group elements and transition metals parameterized. 149; FREE to academics.

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a.khavr.com

Andrey Khavryuchenko himself » Blog Archive » Computational chemistry in Python – action plan

http://a.khavr.com/2009/11/20/computational-chemistry-in-python-action-plan

Computational chemistry in Python – action plan. November 20, 2009 – 00:37. My favourite scripting language is Python. And there are quite few interesting projects done:. 8211; molecular visualization system on an open source foundation. Is an Open Source program library for molecular simulation applications. Is an open-source suite of programs for developing quantum chemistry methods. Are most suitable for the start of method framework. Do the same for MMTK. Sum up, review and work out a new plan. Søgem...

mabruno.weebly.com

Some links - Marco Bruno

http://mabruno.weebly.com/some-links.html

Some useful links . Associazione Italiana di Cristallografia (AIC):. Http:/ www.cristallografia.org/. International Union of Crystallography (IUCr): http:/ www.iucr.org/. Authors and Papers finder:. ISI Web of Knowledge. Authors and Papers finder: Scopus. Http:/ www.crisdi.unito.it. Software and Source codes:. ABINIT Home Page: http:/ www.abinit.org/. Http:/ www.crystal.unito.it/. QUANTUM ESPRESSO Home Page: http:/ www.quantum-espresso.org/. Http:/ www.fisica.uniud.it/ ercolessi/md/. Physics and Chemist...

crdd.imtech.res.in

Chemical Structure Optimization

http://crdd.imtech.res.in/optim.php

Data on M.tb. The molecules physiochemical properties are depends upon specific conformation. Thus suitable multi-conformer stuctures (2D/3D) of compounds to facilitate to selecting desired compounds. There are several tools are available to generate 2D/3D structure/conformers. List of stoftware and web servers used for structure optimization of molecules:. SMI23D (3D Cordinate Generation) program converts one or more SMILIES strings into 3D. It is based on the multi-objective evolution algorithm which i...

computerandchemistry.blogspot.com

Comp and Chem: November 2012

http://computerandchemistry.blogspot.com/2012_11_01_archive.html

Masters student in Computational Chemistry at University of Copenhagen, writing about what I feel like. Enjoy the reading. Monday, 26 November 2012. PM6 in GAMESS, Part 3, a new file is introduced. This was great, but it also meant I had to start over with respect to mapping and compiling of this file. The mndod.f, for historical purpose, is the d-integrals from the old mndo-d method (created by Walter Theil), and then converted to work with MOPAC from version 7 , for AM1-D and on. After working a weeks ...

crdd.osdd.net

Computational resources for QSAR

http://crdd.osdd.net/qsar.php

Data on M.tb. Computational resources for QSAR. A free database of commercially available compounds for virtual screening. 250251 open structures ready for searching. Web interface on Libraries:. Allows the user to load molecules, evaluate fingerprints, calculate molecular descriptors and view structures in 2D. A Cheminformatics algorithm library, which was designed for prototyping, data mining, graph mining, and of course algorithm development. ACD/ChemSketch 11.0 Freeware. A graphics file converter.

limor1.nioch.nsc.ru

ЛИМОР НИОХ СО РАН

http://limor1.nioch.nsc.ru/quant/conformers

Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН. Лаборатория изучения механизмов органических реакций. Alpha;- and β-carbocations. Конформационный анализ проводили в несколько этапов. Первоначальные наборы конформеров получали методом молекулярной механики. Использовали следующие генераторы конформеров:. ChemAxon Marvin ( conformers plugin. Полученные структуры оптимизировали с помощью полуэмпирической квантовой химии (гамильтонианы RM1. Полезное обсуждение в интернете: тут.

lumpac.pro.br

LUMPAC - Lanthanide Luminescence Software

http://www.lumpac.pro.br/pt_BR/lumpac

Lanthanide Luminescence Software Package -. Pople Computational Chemistry Laboratory. LUMPAC: Lanthanide Luminescence Software Package. LUMPAC carries out a. Theoretical study of luminescence of lanthanide containing systems,. As lanthanide-based luminescent hybrid materials, and can also be applied. Functional materials and bio-sciences. Optimizes the geometries of lanthanide containing systems such as complexes, solids, MOFs, for. Any of the fifteen lanthanide trications. III) to Lu (.

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Stewart Computational Chemistry - MOPAC Home Page

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Most users use MOPAC with a Graphical User Interface. Is MOPAC2012 with improved handling of biomolecules. If a bug is detected, please send a message by E-mail. To MrMOPAC@ATT.net, along with an example illustrating the bug. If you qualify for Academic not-for-profit use and already have a password for MOPAC 2012, go straight to download. Otherwise request a password and download.

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