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 is the Q-Chem?
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Density Functional Theory in Q-Chem. Whether your work involves investigating a reaction mechanism, modeling hundreds of small organic molecules with high- ...
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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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Maybe you're interested in exploring some reaction kinetics or calculating a barrier height? Q-Chem provides a suite of tools for calculating and analyzing ...
This page contains a selection of teaching resources which are freely available for instructors to use, including tips on using Q-Chem and the IQmol interface ...
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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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In 2017, a comprehensive review of exchange-correlation functionals ("Thirty years of density functional theory in computational chemistry: an overview and ...
IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation ...
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