From chpajt@bath.ac.uk Sat Sep 2 09:42:22 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/950822.1) id JAA17296; Sat, 2 Sep 1995 09:37:14 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Sat, 2 Sep 1995 14:37:15 +0100 Date: Sat, 2 Sep 1995 14:37:10 +0100 (BST) From: A J Turner To: chemistry@www.ccl.net Subject: Re: Principles / Maths / Papers on mixed Z and cartesian gradient vectors In-Reply-To: <47493.toukie@zui.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I am interested it anyone knows of good publications covering the mathamatical basis behind mixed cartesian and z-matrix optimisation. Also any info on the practical implemetation of this would be very helpfull. Whilst it is clearly posible to achieve this by simply mapping the z-matrix into cartesian space, it is the possibility of generating a gradient vector that contains references to x,y,z of some centres and r,a,t for others that is of particular interest. Mainly the interest is caused by the often more quadratic surface given by plotting in z coordinates. As a small aside, has anyone experiance of plotting energy against normal coordinates? Thanks for your attention All the best Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From ZUILHOF@rulgca.LeidenUniv.nl Sat Sep 2 17:42:27 1995 Received: from rulgca.LEIDENUNIV.NL for ZUILHOF@rulgca.LeidenUniv.nl by www.ccl.net (8.6.10/950822.1) id RAA19649; Sat, 2 Sep 1995 17:28:30 -0400 Received: from rulgca.LeidenUniv.nl by rulgca.LeidenUniv.nl (PMDF V4.3-10 #2497) id <01HUTH2VGR2O000RXB@rulgca.LeidenUniv.nl>; Sat, 02 Sep 1995 23:30:43 +0100 (MET) Date: Sat, 02 Sep 1995 23:30:43 +0100 (MET) From: Han Zuilhof Subject: representation of normal modes in internal coordinates To: chemistry@www.ccl.net Message-id: <01HUTH2VGWPU000RXB@rulgca.LeidenUniv.nl> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"chemistry@www.ccl.net" X-VMS-Cc: ZUILHOF MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear CCL Netters, We are calculating the HF/6-31G* frequencies of large, rigid organic molecules (adamantane-derivatives) with Gaussian 92. This yields us the normal modes in cartesian coordinates, but we are interested in getting the normal modes in internal coordinates to compare our own code for this transformation with another. Our questions are: 1) is there a way to tell Gaussian 92 to give the normal modes in (some set of) internal coordinates? 2) is this different in Gaussian 94 (to which we have no access yet, but we will get it in the near future)? 3) are there other (free) codes available which can do this? We'll of course summarize responses to the net. Thanks in advance, Mark V. Lilichenko Han Zuilhof ****************************************************************************** ** Dr. Han Zuilhof ** e-mail: ZUILHOF@chem.chem.rochester.edu ** ** Department of Chemistry ** (optional: ZUILHOF@rulgca.leidenuniv.nl) ** ** University of Rochester ** ** ** Rochester, NY, 14627 ** Fax: (716) 473-6889 ** ** USA ** Voice: (716) 275-2219 ** ****************************************************************************** ** ** ** "Excite a photochemist!" ** ** ** ****************************************************************************** ****************************************************************************** ** Dr. Han Zuilhof ** e-mail: ZUILHOF@chem.chem.rochester.edu ** ** Department of Chemistry ** (optional: ZUILHOF@rulgca.leidenuniv.nl) ** ** University of Rochester ** ** ** Rochester, NY, 14627 ** Fax: (716) 473-6889 ** ** USA ** Voice: (716) 275-2219 ** ****************************************************************************** ** ** ** "Excite a photochemist!" ** ** ** ******************************************************************************