Non-empirical quantum chemistry calculation integration package Q-Chem
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.
- Company：ヒューリンクス
- Price：Other
