Q-Chem: Chemistry software, theoretical chemistry and quantum Chemistry software for research, visualization, quantum calculation and molecular modeling
http://www.q-chem.com/
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Quantum Computational Software; Molecular Modeling; Visualization | q-chem.com Reviews
https://q-chem.com
Q-Chem: Chemistry software, theoretical chemistry and quantum Chemistry software for research, visualization, quantum calculation and molecular modeling
q-chem.com
Q-Chem: News and History
http://www.q-chem.com/qchem-website/News4.html
How Q-Chem Got Started. Q-Chem software is distributed by Q-Chem, Inc., a software company based in Pittsburgh, Pennsylvania, USA. It was founded in 1993 as a result of disagreements within the Gaussian company that led to the departure (and subsequent “banning”) of John Pople. And a number of his students and postdocs (see Gaussian License Controversy. Tenure track, joined the growing team of academic developers. Developers: Please sent your achievements and successes to. Congratulations to Dr. Evge...
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.
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.
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...
Scientists and Developers of Q-Chem: Software for Pharmaceuticals, Materials Science, Biochemistry
http://www.q-chem.com/qchem-website/about-qchem4.html
Q-Chem, Inc. brings commercial, academic and government scientists worldwide in pharmaceuticals, materials science, biochemistry and other fields a comprehensive ab initio quantum chemistry program to solve computational problems faster, more accurately and less expensively than they could otherwise. Q-Chem also provides users with the highest level of technical support possible. The company was established in 1993. Which is powered by Q-Chem, free of charge. Successful applicants will be asked to sign a...
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News Archive
http://www.hoffman2.idre.ucla.edu/news-archive
Skip to primary navigation. Skip to primary sidebar. Hoffman2 Cluster User Guide. Hoffman2 Cluster User Guide. You are here: Home. New g09.q.parallel script. Hoffman2 Security Update on Sunday, Feb. 26, 2017. IDRE Winter 2017 HPC Classes. How to change the time request on pending jobs. Bedtools updated to 2.26.0. Intel 17.0.1 available. Hoffman2 Cluster and Data Center Winter Maintenance, December 12-14, 2016. Data Transfer Nodes fingerprints changed. IDRE Fall 2016 High Performance Computing Classes.
News Archive
http://www.hoffman2.idre.ucla.edu/news
Skip to primary navigation. Skip to primary sidebar. Hoffman2 Cluster User Guide. Hoffman2 Cluster User Guide. You are here: Home. New g09.q.parallel script. Hoffman2 Security Update on Sunday, Feb. 26, 2017. IDRE Winter 2017 HPC Classes. How to change the time request on pending jobs. Bedtools updated to 2.26.0. Intel 17.0.1 available. Hoffman2 Cluster and Data Center Winter Maintenance, December 12-14, 2016. Data Transfer Nodes fingerprints changed. IDRE Fall 2016 High Performance Computing Classes.
NATURAL BOND ORBITAL
http://nbo6.chem.wisc.edu/affil_css.htm
The nature of the chemical bond is the problem at the heart of all chemistry." -Bryce Crawford. INFO FOR ESS PROGRAM DEVELOPERS. NBO6 is based on a message-passing protocol that allows free-standing ESS and NBO6 binaries to communicate and perform complex ESS/NBO6 "cooperative binary-pair" tasks. The NBO Team can provide the necessary snippets of template fortran freeware (and other technical assistance, as required) that allow your ESS program to begin interacting with an accessible NBO6 program. ESS ca...
Christoph | The Frozen Density
https://blog.christophjacob.eu/author/christophjacob
All posts by Christoph. How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. Interm...
open science | The Frozen Density
https://blog.christophjacob.eu/tag/open-science
Tag Archives: open science. How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. In...
theoretical chemistry | The Frozen Density
https://blog.christophjacob.eu/tag/theoretical-chemistry
Tag Archives: theoretical chemistry. How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fe...
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Quantum Computational Software; Molecular Modeling; Visualization
Follow us on LinkedIn. An Engine for Innovation! Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 4 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:. Dispersion-corrected and double hybrid DFT functionals;. Faster algorithms for DFT, HF, and coupled-cluster calculations;.
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