CAChe Research Computer-Aided Chemistry & Biochemistry
A practical quantum chemistry tool for modeling
biological systems and co-crystals
• Improved handling for crystals & biological systems
• Fast optimizations up to 15,000 atoms, e.g. proteins, crystals
• New PM7 method improves intermolecular energies
• New activation energy parameterization for transition states
• All main group elements & transition metals (83)
• FREE to academics
Crystals, co-crystals, condensed phase…..major improvements MOPAC2016™ brings major improvements in the prediction of intermolecular interactions and hydrogen-bonding. This significantly improves geometries and energies of proteins, crystals, co-crystals, metal clusters, inorganics and other condensed phase systems.
NEW parameterization (PM7) The most widely used semiempirical quantum chemistry package, MOPAC®, has been updated with a new and more accurate parameterization (PM7) for all the main group elements and transition metals. The addition of Jurecka's dispersion function and integrated hydrogen-bond terms to PM7 significantly improves the prediction of intermolecular interactions. Experimental and high-level ab initio data from over 9,000 compounds were used to parameterize the new method. MOPAC2016™ with PM7 represents only the second major improvement in MOPAC® methodology, since PM3 was published in 1989; the first being PM6 in 2007.
More accurate heats of formation from PM7 for simple organic molecules
_______________________________________________ Method AUE RMSE LE
(all units = Kcal/mol) PM7 (new) 4.01 5.89 -44.4
PM6 4.42 6.16 -42.2
B3LYP 6-31G(d) 5.14 7.36 36.1
PM3 6.23 9.44 -135.6
HF 6-31G(d) 7.34 10.64 72.1
AM1 10.00 14.65 200.4 _______________________________________________
AUE = Average Unsigned Error, RMSE = Root Mean Square Error, LE = Largest Error
New activation energy parameterization for transition states: PM7-TS
Reaction barrier heights have been parameterized using published coupled cluster high-level ab initio calculations on the PM7 transition state and related ground state geometries (reactants and products). The new method, PM7-TS reduces activation energy errors by a factor of approximately 3, relative to PM6 (Average Unsigned Error for PM7-TS: 3.8 Kcal/mol; PM6: 12.3 Kcal/mol)
MOPAC is the most cited semiempirical program and has far more published accuracy data than any comparable program. MOPAC has been used to check for and correct errors in the published experimental heats of formation tables on the NIST website.
________________________________________________________________ MOPAC2009™ for CAChe
Users of the CAChe Worksystem, BioMedCAChe, and Quantum CAChe, etc. can now upgrade to 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:
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.
Academics:Free Downloads... Pricing MOPAC2016™ is available as a standalone command-line driven application for Windows®, Linux and Macintosh. For versions of MOPAC2016™ bundled with graphical user interfaces, click here.
______________________________________________________________ MOPAC2016 (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
Permanent site-license (executable) - $10,000 $20,000
Permanent site-license (source-code) - $10,000 $20,000
Permanent site-license (source & executable) $12,500 $25,000
MOPAC2009 for CAChe, Windows $1,000 $2,500 $5,000
Permanent single node license
MOPAC2009 for CAChe, Windows $2,000 $5,000 $10,000
PARAM (1 node) $30,000 $40,000 $50,000
______________________________________________________________ * The free Academic license is only for non-profit, non-proprietary use.
A new copy of the executable needs to be downloaded annually.
**Annual Support includes prompt responses to email questions, usually within two working days, and software version updates (including MOPAC2016™) when available. Current MOPAC2012™ and MOPAC2016™ customers without a Support contract, may upgrade to the latest version for 50% of the current list price. The first year of annual support 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.