From schiffer@h1tw0036.hoechst.com Tue May 27 09:51:30 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA08762; Tue, 27 May 1997 09:33:54 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id PAA15011; Tue, 27 May 1997 15:30:55 +0200 Received: from unknown(134.81.76.36) by backup via smap (V1.3) id sma014915; Tue May 27 15:29:00 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA25994; Tue, 27 May 1997 15:29:12 +0200 Message-ID: <338AE1A8.3F54@h1tw0036.hoechst.com> Date: Tue, 27 May 1997 15:29:12 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: E.Tajkhorshid@DKFZ-Heidelberg.de CC: Computational Chemistry List Subject: Re: CCL:QM MD References: <9705271233.ZM15216@mbp-sgi7.inet.dkfz-heidelberg.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Emadeddin Tajkhorshid wrote: > > Dear all > > I am looking for any info. about quantom chemical molecular dynamics. Any > program, web site and .... > > Thanx Hi Emaheddin, look at http://www.mpi-stuttgart.mpg.de/docs/frames.html and see, e.g. A. Bifone et al. Energy Storage in the Primary Photoproduct of Vision J. Phys. Chem. B, 101 (1997) 2954-2958 F. Buda et al. Charge localization and dynamics in rhodopsin Phys. Rev. Lett. 77 (1996) 4474-4477 D. E. Sagnella et al. Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A Biophys. J. 71 (1996) 1172-1178 Juerg Hutter et al. Nonempirical Calculations of a Hydrated RNA Duplex J. Am. Chem. Soc. 118 (1996) 8710-8712 M. Marchi et al. A first principles investigation of the structure of a bacteriochlorophyll crystal J. Am. Chem. Soc. 118 (1996) 7847-7848 E. J. Meijer et al. A density-functional study of the intermolecular interactions of benzene J. Chem. Phys. 105 (1996) 8685 Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From watts@qtp.ufl.edu Tue May 27 14:47:52 1997 Received: from qtp.ufl.edu for watts@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id OAA11781; Tue, 27 May 1997 14:29:57 -0400 (EDT) Received: from visi15 by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id OAA06868; Tue, 27 May 1997 14:27:54 -0400 Date: Tue, 27 May 1997 14:27:54 -0400 (EDT) From: "John D. Watts" Reply-To: "John D. Watts" Subject: Re : CCL messages about coupled-cluster optimizations in G94, other progs To: qibvigap@lg.ehu.es Cc: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: NisJGOG/vy68esJ1CMBtSw== X-Mailer: dtmail 1.2.0 CDE Version 1.2_22 SunOS 5.6 sun4c sparc Dear Pablo and other CCL subscribers, One of my colleagues brought these messages to my attention and asked me to send a note to you and the CCL. I apologize in advance to CCL subscribers who have already seen plenty of useful messages on this issue, but my colleague is persistent, so here goes ... anyway, the point i want to address is what the ACES II program from Professor R.J. Bartlett's group in the Quantum Theory Project of the Univer- sity of Florida can do as far as analytical CCSD and CCSD(T) derivatives (gradients) are concerned. a number of subscribers mentioned the capabil- ities of ACES II in this regard. ACES II can do analytical gradients for CCSD with RHF, UHF, ROHF, and certain classes of QRHF reference functions. it can also do CCSD gradients for a two-determinant reference for open-shell singlets based on QRHF orbitals. for CCSD(T) it can do analytical gradients for RHF, UHF, and ROHF references. it can also do QCISD and QCISD(T) gradients for RHF and UHF, although we prefer CCSD-based methods to the QCI truncations. analytical gradients are also available for the excited state CCSD method known as equation-of-motion CCSD (many call this linear response CCSD). please note that Qiang Cui's statement about analytical hessians does not apply to the version of ACES II distributed by the QTP; he has access to a private version of the code developed subsequent to their time at Florida by John Stanton and Juergen Gauss. my remarks refer to the code distributed by QTP. anyone who wants further information can send email to aces2@qtp.ufl.edu and/or visit our web page. the latter was given by Eric Patterson. i hope these remarks will be of some use. i am not a CCL subscriber, so if you want to follow up any of these points, please email me directly. John