MOPAC2009 quantum chemistry

                             MOPAC2009™

Major update for October 2010
    Enhanced accuracy using correction terms for dispersion and H-bonding

• DFT accuracy
"The performance of the improved correction is evaluated for PM6, AM1, OM3, and SCC-DFTB (enhanced by standard empirical dispersion corrections) with several test sets for noncovalent interactions and is shown to reach the quality of current DFT-D approaches for these types of problems."

     A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods, Martin
     Korth, Michal Pitonak, Jan Rezac, and Pavel Hobza

• Ligand binding energies
"This rescoring method is applied to a very challenging system, namely, the HIV-1 protease with a set of ligands. As opposed to the conventional DOCK procedure, the PM6-DH2 rescoring based on all of the terms distinguishes between binders and nonbinders and provides a reliable correlation of the theoretical and experimental binding free energies. Such a dramatic improvement, resulting from the PM6-DH2 rescoring of all the complexes, provides a valuable yet inexpensive tool for rational drug discovery and de novo ligand design."

     A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-
     DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

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MOPAC2009™ is the successor to a MOPAC2007™, a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows^®, Linux and Macintosh platforms.

MOPAC2009™ is a completely updated and rewritten version based on the public domain MOPAC^® 6 with many bug fixes and several major enhancements added, including the new PM6 method which was parameterized primarily for biochemistry. MOPAC2009™ now includes a linear scaling algorithm for geometry optimizations on systems of up to 15,000 atoms such as proteins, metalloenzymes, and segments of DNA.
                                                                            more details...

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                   MOPAC2009™ for CAChe

Users of the CAChe Worksystem, BioMedCAChe, and Quantum CAChe, etc. can now upgrade to the latest version of MOPAC2009 with PM6. MOPAC2009 handles many more elements than MOPAC2000; a total of 69 for PM6, 42 for AM1 and PM3, and 15 lanthanide sparkles, while PM6 provides significantly improved accuracy over the older methods. Existing CAChe procedures for the old PM5 method in MOPAC2000 will automatically use the new PM6 method in MOPAC2009 (PM5 is replaced by PM6 in MOPAC2009). The MOPAC2009 upgrade is available for both annual and permanent CAChe licenses, and is compatible with most versions of CAChe 6.x, 7.x, and later. To test your CAChe installation with the MOPAC2009 upgrade, download the free demo version:

          View MOPAC2009 brochure (PDF)

Download MOPAC2009 for CAChe DEMO installer (EXE file)
Download MOPAC2009 for CAChe DEMO installer (ZIP file)
       DEMO version works with 1-12, 50-60, and 110-120 atoms only. To restore your original
       version of MOPAC, follow the instructions in the installer to rename the original MOPAC
       compute engine before installation, or use your original CAChe CD to reinstall CAChe.
       "MOPAC2009 for CAChe" is produced by Stewart Computational Chemistry LLC, USA which
       has no relationship with Fujitsu Ltd, Japan, the owner of the CAChe products.

Sales information...                       or Email: MOPAC@CACheResearch.com

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                                 PARAM™

              High-accuracy custom parameterization

The methods in MOPAC^® can achieve higher accuracy for thermodynamic properties, comparable to many high-level ab initio methods but much faster,
by re-parameterizing for a subset of elements or compound classes. PARAM automates and dramatically speeds-up the tedious and time-consuming parameterization process and, it comes complete with the extensive sets of experimental and DFT reference data used to parameterize PM6, PM3 and
AM1. Developed over many years by J.J.P. Stewart, PARAM has now been released as a supported software tool.

Custom re-parameterization is also available as a contract service. Please contact Mopac@CACheResearch.com for further information.

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MOPAC, technical details

• NEW, optimize giant molecules up to 15,000 atoms, e.g. proteins
• NEW PM6 parameterization using experimental and ab initio data
• More accurate H-bond and dispersion energies
• ALL main group elements & transition metals parameterized
• Major improvements over PM3 and AM1
• Crystals, surfaces & polymers with periodic boundaries
• FREE to academics


          Brochure, MOPAC2009 (PDF)

          Graphical user interfaces for MOPAC2009

          Background information on MOPAC2009

          Technical information on PM6

          Current version number & release notes

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SALES (MOPAC)

For sales inquiries, price quotations and purchase orders, etc:
   Worldwide: CAChe Research   Email: Mopac@CACheResearch.com
   India:          Seascape              Email: sunil@seascapelearning.com
   Japan:        Ryoka Systems     Email: support@rsi.co.jp
   China:        Hongcam               Email: sales@hongcam.com.cn
   Brazil:        PIC Informática       Email: vendas@picinfo.com.br

Academics:   Free Downloads...

Pricing
   MOPAC2009™ is available as a standalone command-line driven
   application for Windows®, Linux and Macintosh. For versions of
   MOPAC2009™ bundled with graphical user interfaces, click here.

* The free Academic license is only for non-profit, non-proprietary use, and needs to be renewed annually.

**Annual Support includes prompt responses to email questions, usually within two working days, and software version updates (including MOPAC2009™) when available. Current MOPAC2007™ and MOPAC2009™ customers without a Support contract, may upgrade to the latest version for 50% of the current list price. The first year of annual is included free with product purchase.

Multi-core single-chip processors (e.g. dual core and quad-core) are considered as 1 node for MOPAC licensing purposes.

A legacy copy of MOPAC2007™ (final version 8.301) is available on request.

License Agreement
   MOPAC2009 uses a click-thru end-user license agreement

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SUPPORT (MOPAC)

          Installation, FAQs, & troubleshooting

          Online MOPAC manual

          Online PARAM manual

          Web support request form         Email support request

          Release notes & current version number

          Download latest version of MOPAC

          Download MAKPOL, a free utility for constructing extended solids from
          a unit cell for input into MOPAC

          Download BZ, a free utility for analysing Brouillin Zone band structure
          in the output of MOPAC calculations on solids

Bibliography for PM6, MOPAC2007, & MOPAC2009

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, James J. P. Stewart, J Mol Model (2007) 13:1173–1213, DOI 10.1007/s00894-007-0233-4

Application of the PM6 method to modeling the solid state, James J. P. Stewart, J Mol Model (2008), DOI 10.1007/s00894-008-0299-7

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? T Puzyn, N Suzuki, M Haranczyk, J Rak; J. Chem. Inf. Model., May (2008), DOI 10.1021/ci800021p

Modeling of Triazolic Fungicide Inhibitors Binding with Iron-Containing Sterol 14a-Demethylase with the PM6 Semiempirical Method, JG Rocha, CMR Sant’Anna, 4th Brazilian Symposium on Medicinal Chemistry, BrazMedChem 2008

Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes, A Alparonea, V Librando, Z Minniti; Chemical Physics Letters, Vol 460, Issues 1-3, 20 July 2008, P. 151-154
DOI:10.1016/j.cplett.2008.05.028

Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system (compares PM6 and ab initio methods), Xichen Li et al, Phys. Chem. Chem. Phys., 2008, 10, 5607 - 5615, DOI: 10.1039/b804291h

Application of the PM6 method to modeling proteins, James J. P. Stewart, J Mol Model, 10 Dec 2008, DOI 10.1007/s00894-008-0420-y

Google Scholar listing for 'PM6', 'MOPAC2007', and 'MOPAC2009'

MOPAC2009™ (Windows, Linux, Mac)	*Acad.**	Govt.	Comm.
1 permanent license (1 node)	Free	$2,500	$5,000
1-year Support** & updates (1 node)	$1,000	$1,000	$1,000
5 permanent licenses (5 nodes)	-	$5,000	$10,000
1-year Support** & updates (5 nodes)	-	$2,000	$2,000
Annual site-license & support	-	$5,000	$10,000
Source code site-license	$5,000	$10,000	$20,000
MOPAC2009 for CAChe, Windows Permanent single node license	$1,000	$2,500	$5,000
MOPAC2009 for CAChe, Windows Annual site-license	$2,000	$5,000	$10,000
PARAM (1 node)	$30,000	$40,000	$50,000