From boufer@cennas.nhmfl.gov Wed Jan 28 12:08:20 1998 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id LAA15241; Wed, 28 Jan 1998 11:42:01 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id LAA09767 for ; Wed, 28 Jan 1998 11:42:00 -0500 (EST) Date: Wed, 28 Jan 1998 11:41:59 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Compiling G92 with MIPS4 option Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, DOes anybody have any experience in compiling G-92 with the option MIPS4 instead of MIPS2 ? I wonder what changes should I introduce in the make file in order to make the compilation go through. I have changed MIPS2 to MIPS4 but I still have troubles to make the compilation run properly. Any comments... -- Ahmed Bouferguene From jaimeco@pecos.rc.arizona.edu Wed Jan 28 13:08:20 1998 Received: from pecos.rc.arizona.edu for jaimeco@pecos.rc.arizona.edu by www.ccl.net (8.8.3/950822.1) id MAA15486; Wed, 28 Jan 1998 12:27:13 -0500 (EST) Received: (from jaimeco@localhost) by pecos.rc.arizona.edu (AIX4.2/UCB 8.7/8.7) id KAA15942; Wed, 28 Jan 1998 10:23:06 -0700 (MST) Date: Wed, 28 Jan 1998 10:23:06 -0700 (MST) From: "Jaime E. Combariza" Message-Id: <199801281723.KAA15942@pecos.rc.arizona.edu> To: chemistry@www.ccl.net Subject: Fermi Contact Analysis in G94 Cc: jaimeco@pecos.rc.arizona.edu Mime-Version: 1.0 Content-Type: multipart/mixed;boundary=41c6_167e-2781_446b-794b_15fb --41c6_167e-2781_446b-794b_15fb Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: l4UlPOaXe7VUD1a1UbXENA== Dear All: The "field" option described on page 64 of the G94 manual, produces output called "Fermi Contact Analysis" for each atom in the molecule. We have not been able to find any discussion of the algorithm used to generate these numbers. Trial and error shows that it is proportional to the magnitude of the perturbation F(M) specified for atom M in the input line. In the spirit of the Fermi contact term these should represent spin densities and s-orbital densities. Could anyone direct us to the proper references and/or shed some light into this topic. Many Thanks Jaime E. Combariza jaimeco@arizona.edu --41c6_167e-2781_446b-794b_15fb-- From daizadeh@kappa.ucdavis.edu Wed Jan 28 17:08:22 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id QAA16854; Wed, 28 Jan 1998 16:35:10 -0500 (EST) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id NAA08163; Wed, 28 Jan 1998 13:39:44 -0800 From: "Iraj Daizadeh" Message-Id: <9801281339.ZM8161@kappa.ucdavis.edu> Date: Wed, 28 Jan 1998 13:39:44 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net, g@CCMSD.chem.uga.edu Subject: Numbers of Basis Function per Atom. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Would anyone be so kind to inform me as to the array in the Gaussian source code whose elements are the mappings between basis functions and atom numbers. For example, in LiHLi 1 1 Li 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 2 H 1S 7 3 Li 1S 8 2S 9 2PX 10 2PY 11 2PZ I can imagine the array in this example would contain: {1,6,7} where these indices correspond to the first prim. basis function on the new atom. If there is another method from lets say a .fchk file, please let me know as well. The method I have come up with is very inefficient. Thank you in advance. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu