CAChe
computer-aided chemistry update
A Quantum Leap for Desktop Chemistry Patented quantum chemistry algorithms in MOPAC 2000 add powerful new capabilities to CAChe, the leading computer-aided chemistry software for experimentalists. MOPAC energy calculation (SCF) on a 650 atom peptide takes only nine minutes on a P4 Windows 2000 PC. This calculation could not be performed on a desktop com puter using conventional quantum mechani cal methods.
MOPAC includes an extensive configuration interaction package allowing a wide range of open- and closed- shell, ground, and excited state phenomena to be modeled.
Intersystem crossings
Transition metals
Largest CAChe MOPAC 2000 allows quantum opti mizations and property calculations on sys tems of up to 1,000 atoms on a desktop PC or Macintosh. New algorithms in MOPAC 2000 use a fraction of the memory and CPU time of conventional quantum mechanics, allowing much larger systems to be run, dra matically faster. MOPAC 2000 offers much larger molecule quantum chemistry capabil ities than any other commercial package.
conventional semiempirical
AMl-d adds the capability to optimize geometries of transition metal compounds such as Pt, Ag, Cu, and Fe. AMI-d offers an important advantage in being able to predict heats of formation and other properties with higher accuracy than PM3-tm.
Enhanced transition state searching for kinetics Higher accuracy MNDO-d improves the accuracy of geome tries for some compounds by incorporating d-orbitals. For example, standard MNDO optimizations produce an erroneous flat trig onal structure for the BrF3 molecule. However, MNDO-d correctly predicts that the "T"-shaped structure is the lowest ener gy conformation.
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Number of Atoms
Fastest MOPAC 2000's patented linear-scaling Mozyme algorithm provides the same results as conventional MOPAC, but orders of magnitude faster. For example, a full
MOPAC can model the minimum energy geometry for two degenerate states, for example, a singlet-triplet intersystem cross ing. Intersystem crossings have important applications in photography and photochemistry.
Excited states in solution The COSMO solvation model has been enhanced to allow modeling of excited state systems in solution and to speed up calcula tions. COSMO allows optimization of geometries of solvated systems. CAChe-
An enhanced SADDLE search ing algorithm significantly improves the success rate for the automatic location of transi tion states. What sets CAChe apart?
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Award winning property-driven inter faces preferred by chemists Predict any property QSAR, QSPR, statistical analysis Time saving automation and project management All elements from Hydrogen to Lawrencium Free training movies on each CD Giant molecule quantum chemistry MOPAC 2000
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Spring ACS Meeting
Americas:
Apr 2-4 San Diego Booths 646 & 648
Asia: Europe:
CAChe Group, Fujitsu Systems Business of America, Inc. Tel: (1) 503 531 3600 FAX: (1) 503 531 9966 Email:
[email protected] Web: www.cachesoftware.com Fujitsu Ltd. Japan Tel: (81) 43 299 3681 FAX: (81) 43 299 3019 Email:
[email protected] FQS Poland Tel: (4812) 429 43 45 FAX: (4812) 429 61 24 Email:
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