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  4. Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis (HPC Systems Co., Ltd.)
Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis-GRRM20 with Matlantis
Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis-HPC Systems Co., Ltd.

Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis
HPC Systems Co., Ltd.

About This Product

■Product overview

HPC Systems, Inc., Preferred Computational Chemistry, Inc. (PFCC), and ENEOS, Inc. (ENEOS) jointly developed GRRM20 with Matlantis. GRRM20 with Matlantis uses GRRM on Matlantis™ to automatically search chemical reaction paths with innovative calculation speed.

■Features of GRRM20 with Matlantis

・GRRM20 with Matlantis implements the anharmonic downward distortion tracking method (ADDF method) and the artificial force-induced reaction method (AFIR method), and calculates intermediates, transition states, and formations from reactant information based on quantum chemical calculations. You can automatically search for substances, by-products, etc. ・GRRM runs on Matlantis and supports reaction route searches for both crystalline and molecular systems. ・By running GRRM on Matlantis, reaction path search calculations are performed extremely quickly. ・Reaction route searches for hundreds to hundreds of atoms, which was difficult in the conventional on-premises GRRM environment, can now be performed in a realistic calculation time, opening up new possibilities in reaction route searches.

■Calculations that can be performed with GRRM20 with Matlantis

・Automatic reaction path search using ADDF method (ADDF) ・Automatic reaction path search using AFIR method (MC-AFIR, SC-AFIR, DS-AFIR) ・Improvement of AFIR route (LUP, RePath) ・Reference vibration analysis (FREQ) ・Stable structure optimization (MIN) ・Transition structure optimization (SADDLE) ・Intrinsic reaction coordinate tracking (IRC) ・Reaction intermediate analysis (SCW) ・Two-point transition state search (2PSHS) ・Automatic renewable energy calculation (ReEnergy) ・Automatic restructure optimization (ReStruct)

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    Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis

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1 Models of Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis

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Quantum Chemistry Achieves automatic search for chemical reaction paths with innovative calculation speed GRRM20 with Matlantis-Part Number-GRRM20 with Matlantis

GRRM20 with Matlantis

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