Solvation energy (when implicit solvent model is used). Analyze shifts in structural and vibrational properties through geometry optimization and harmonic ...
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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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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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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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Try Q-Chem with IQmol ... IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, ...
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Duration: 21:57
Posted: Feb 9, 2023
Posted: Feb 9, 2023
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, ...
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