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?
Is Q-Chem free?
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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Alternative masses for any or all of the atoms in a molecule can be specified using the $isotopes keyword. The ISOTOPES $rem variable must be set to TRUE for ...
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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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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GROUP 2: MOLECULAR ORBITAL THEORY ... Group Activity: Molecular orbitals and bonding: What do unpaired electrons do? Interpreting the Results of Hartree-Fock ...
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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