Q-Chem: The Driving Force of Technological Innovation
Q-Chem is an integrated package for non-empirical (ab initio) quantum chemical calculations that accurately predicts the structure, reactivity, vibrations, electronic, and NMR spectra of molecules. It can run on laptops or desktops, clusters, or supercomputer centers on Linux, macOS, or Windows. It supports density functional theory (DFT) including LDA, GGA, meta-GGA, hybrid GGA and meta-GGA, range-separated hybrids, and double-hybrid functionals. It can evaluate ground state and time-dependent DFT excited states, one-point energies, structural optimizations, vibrational calculations, and many other properties. For electronic correlation, it provides state-of-the-art tools to handle electronic correlation effects, such as Møller-Plesset perturbation theory and coupled cluster methods. For strongly correlated systems, specialized methods such as CASSCF, coupled cluster valence bond (CCVB), Selected CI, RAS-CI, Spin-Flip, and V2-RDM methods can be used.
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Excited State Methods Various research methods for electronic excited states, such as CIS, TD-DFT, NOCI, EOM-CC, and ADC, can be used. These methods cover a range of electronic states and enable the simulation of spectroscopic features, charge and energy transfer, and non-adiabatic dynamics. Solvation and Embedding We provide a variety of modeling solutions for solvation systems, from continuum solvent models like SM8, COSMO, and C-PCM to effective fragment potential methods (EFP) that handle solvent effects. Spectroscopic Modeling Tools are available for modeling various types of spectra. Techniques such as IR and Raman spectroscopy, UV-vis spectroscopy, X-ray spectroscopy, photoelectron spectroscopy, NMR spectroscopy, and nonlinear spectroscopy (such as two-photon absorption) can be utilized. Intermolecular Interactions ALMO-based EDA allows for the decomposition of the total interaction energy into physically meaningful terms, revealing the nature of intermolecular and bonding interactions.
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With Q-Cloud, you can perform Q-Chem calculations in the cloud through Amazon Web Services. It provides pre-built images and a user-friendly command line interface, allowing you to start calculations immediately.
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Even in a rapidly changing world, the philosophy of HuLinks has not changed since its founding. The greatness of humanity lies in our ability to think, create, and carve out a new tomorrow. We aim to contribute to society by providing carefully selected solutions that support this remarkable human ability—intellectual creation—while also offering a more comfortable environment and enhancing productivity.
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