iqmol.org

IQmol Molecular Viewer

The smart choice in molecular visualization software. IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways). IQmol is written using the Qt. Libraries which enables it to run on a range of platforms including OS X, Windows and Linux. It has been integrated with the Q-Chem. Version 2.10 is now available! User Guide now available!

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IQmol Molecular Viewer | iqmol.org Reviews

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The smart choice in molecular visualization software. IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways). IQmol is written using the Qt. Libraries which enables it to run on a range of platforms including OS X, Windows and Linux. It has been integrated with the Q-Chem. Version 2.10 is now available! User Guide now available!

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IQmol Molecular Viewer | iqmol.org Reviews

https://iqmol.org

The smart choice in molecular visualization software. IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways). IQmol is written using the Qt. Libraries which enables it to run on a range of platforms including OS X, Windows and Linux. It has been integrated with the Q-Chem. Version 2.10 is now available! User Guide now available!

INTERNAL PAGES

iqmol.org

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IQmol Development

http://www.iqmol.org/development.html

Compiling IQmol is not for the faint-hearted and should not be attempted by novice developers. An outline of what has worked for me can be found in the build * files in the doc directory of the git repository, your mileage may vary. Obtaining the Source Code. The latest version of the source code is now available on GitHub. You will need git installed on your machine before you can clone the repository using the following command:. Git clone https:/ github.com/nutjunkie/IQmol.git.

2

IQmol Documentation

http://www.iqmol.org/documentation.php

The main window of IQmol is partitioned into four main parts:. Provides access to common functions. Provides a hierarchical view of the data structures that make up the system. The History view displays the actions that can be undone. Clicking on the item in the list will take the system back to that state. The Edit→Undo and Edit→Redo menu options can also be used to navigate the history stack. The number of undo operations can be configured in the preferences. Icon in the Tool Bar. Clicking in the e...

3

IQmol Gallery

http://www.iqmol.org/gallery.html

Images of molecular surfaces and structures generated using IQmol.

4

IQmol Screenshots

http://www.iqmol.org/screenshots

The phenyl radical showing the spin density overlaid with the total density rendered with transparency. Multiple surfaces can be displayed and the settings for each can be adjusted independently. The transition structure for a complex with eigenvectors for the imaginary mode overlaid. Normal modes can ether be animated or displayed as arrows. Plot of the highest occupied molecular orbital (HOMO) for bacteriochlorin. The structure was symmetrized before the calculation to give a perfect D.

5

IQmol Download

http://www.iqmol.org/downloads.html

Precompiled binaries are available for OS X, Windows and Linux. These pacakges are self-contained and should not require any additional libraries or configuration. Simply download and unpack the appropriate file and follow the instructions in the enclosed README file. Links to older versions can be found below. OS X dmg image. The latest source code can be obtained from GitHub. For details on obtaining and compiling the code, please see the development page. Windows: 2.7.1. OS X: 2.7.1.

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q-chem.com

Technical Information - Q-Chem, Computational and Visualization Quantum Chemistry Software

http://www.q-chem.com/qchem-website/technical-info4.html

Technical Information about Q-Chem. Q-Chem provides users with a wide array of technical support materials. Fully integrated graphic interface molecular builder, input generator, contextual help, and visualization toolkit:. Third Party Graphic Software Alternatives:. 21 and 2.0. Windows Installation: Q-Chem and IQmol. Linux and Mac Installation Guide. Linux and Mac Step-by-Step Installation Guide. Q-Chem Package Update and Maintenance:. Running with batch systems. Running on Sun Grid. Q-Chem Webinar 20: ...

q-chem.com

Teaching Materials

http://www.q-chem.com/InstructionalMatls.html

Q-Chem can help you to enhance students' learning experience. Calculations and visualizations can be used to illustrate basic and advanced concepts in quantum mechanics, molecular structure, chemical bonding, and spectroscopy. The first step is to download IQmol, a free graphic interface that handles building molecules, setting up calculations, visualization of the results, local and remote job submission. Windows, Mac, and Linux versions are available from www.iqmol.com. 1 Use IQmol and Q-Chem server.

q-chem.com

New Features - Q-Chem 4.1

http://www.q-chem.com/qchem-website/whatsNew4.html

OUR NEWEST VERSION: Q-CHEM 4.4. New Features in Q-Chem 4.4. Download Q-Chem 4.4. Q-Chem 4.4.0 (released May 2016):. OCC-RI-K algorithm for the evaluation of exact exchange in energy and force calculations. WB97M-V (range-separated hybrid, meta-GGA functional with VV10 nonlocal correlation). B97M-V (meta-GGA functional with VV10 nonlocal correlation). WB97X-V (range-separated hybrid functional with VV10 nonlocal correlation). N12, N12-SX, GAM, MN12-L, MN12-SX, MN15-L, dlDF. Analytic energy gradient for th...

q-chem.com

Q-Chem Features - Wave Function, Excited State Methods, Vibrational Spectoscopy, QM/MM, CHARMM

http://www.q-chem.com/qchem-website/features4.htm

Version 4 Features at a Glance. Ground State Self-Consistent Field Methods. AOINTS Package for Two Electron Integrals. Wave Function Based Treatments of Electron Correlation. Møller-Plesset Perturbation Theory. Valence Space Models for Strong Correlation. Wavefunction-Based Correlated Excited State Methods. Automated Geometry and Transition Structure Optimization. Analysis of Electronic Structures. Correction for Basis Set Superposition Error. For a complete list of features please see Q-Chem User's Guide.

affinity-science.com

アフィニティサイエンス | Q-Chem メイン

http://www.affinity-science.com/qchem/index.html

Q-Chem は, 包括的な ab initio 量子化学パッケージです. 高速なDFT/HF計算から高レベルのポストHF相関法まで最先端の手法が採用されており, 分子構造, 反応性, 振動および電子やNMRスペクトルを高い精度で予測することができます. GUI)付属 (分子ビルダー, 入力ファイル生成, コンテクストヘルプ, 可視化ツール). DFT, HF, 結合クラスタ法計算ための高速アルゴリズム. 励起状態, 溶媒和, 電荷移動のための複数の計算手法. 詳しくは, こちら(Q-Chem社サイト; 英語). Q-Chem 4.4 主な新機能. 64bit-Linux, 64bit-Mac OS X(Intel-based CPU), Windows. Q-Chem 配布パッケージ(実行バイナリ形式; v4.4, 2016年7月7日現在). Linux 64 Bit Parallel Code based on MPICH (recommended). Linux 64 Bit Serial/multicore-parallel Code. Q-Chem 教育用 / 官公庁用 / 一般用ライセンス.

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IQmol Molecular Viewer

The smart choice in molecular visualization software. IQmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways). IQmol is written using the Qt. Libraries which enables it to run on a range of platforms including OS X, Windows and Linux. It has been integrated with the Q-Chem. Version 2.10 is now available! User Guide now available!

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