From owner-chemistry@ccl.net Fri Feb 3 19:15:01 2012 From: "Jing Kong jkong]=[q-chem.com" To: CCL Subject: CCL: Announcing Q-Chem 4.0 Message-Id: <-46236-120203191248-19571-VO6HFctWMWUmiQg+fOhkLg]~[server.ccl.net> X-Original-From: "Jing Kong" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Fri, 3 Feb 2012 19:12:38 -0500 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong/a\q-chem.com] Dear Colleague, We are pleased to announce the official release of Q-Chem 4.0. Q-Chem 4.0 represents the latest development in quantum chemistry methodology and includes: • Dispersion-corrected and double hybrid DFT functionals; • Faster algorithms for DFT, HF and coupled-cluster calculations; • Structures and vibrations of excited states with TD-DFT; • Methods for mapping complicated potential energy surfaces; • Efficient valence space models for strong correlation; • More choices for excited states, solvation and charge-transfer; • Effective Fragment Potential and QM/MM for large systems; • Shared-memory for multicores and implementations for GPU's. A complete list of the new features can be found at the our website: http://www.q-chem.com. In addition, you can now find us on the social network Facebook at http://www.facebook.com/QChemSoftware. I hope you will LIKE us there. We are also pleased to inform you that a new public domain graphic user interface for Q-Chem called IQMol is available at www.iqmol.org. I apologize if you have received multiple copies of this announcement. Happy Computing, Jing **** Jing Kong, Ph.D., CEO & Chief Scientist, www.q-chem.com http://www.facebook.com/profile.php?id=1679567468&sk=info