Q-Chem is a robust software platform with an extensive set of features. Whether you want to study spin-orbit coupling effects in a single-molecule magnet, ...
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Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, ...
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What does Q-Chem do?
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Discover even more of Q-Chem's functionality by perusing our selection of whitepapers. Each of the pages below gives a quick overview of a specific feature ...
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It is recommended for low-volume use of Q-Chem (e.g., simple illustrative calculations, jobs shorter than 5 min, class sizes 25 students or less). 2. Use ...
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Main Menu · 1 Introduction. 1.1 About This Manual · 2 Installation, Customization, and Execution. 2.1 Installing Q-Chem · 3 Q-Chem Inputs. 3.1 IQmol · 4 Self- ...
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The first step is to download IQmol, a free graphic interface that handles building molecules, setting up calculations, visualization of the results, ...
GROUP 1: EQUILIBRIUM STRUCTURES AND TRANSITION STATES, MOLECULAR VIBRATIONS, CALCULATION OF REACTION ENERGIES, ISOMERS, VIBRATIONAL AND NMR SPECTRA · GROUP 2: ...
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Contents · 1 Introduction · 1.1 About This Manual · 2 Installation, Customization, and Execution · 2.1 Installation Requirements · 3 Q-Chem Inputs · 3.1 IQmol · 4 ...
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