From ccl@www.ccl.net Tue Oct 8 11:54:03 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id LAA08327; Tue, 8 Oct 1996 11:00:39 -0400 (EDT) Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by bedrock.ccl.net (8.8.0/950822.1) id LAA19903; Tue, 8 Oct 1996 11:00:39 -0400 (EDT) From: Received: from localhost by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA21046; Tue, 8 Oct 1996 11:00:38 -0400 Date: Tue, 8 Oct 1996 11:00:38 -0400 (EDT) To: CCLink Subject: Re: CCL:Virial theorem... In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 3 Oct 1996 qiang@euch4e.chem.emory.edu wrote: Sort of answer the question myself. It seems that virial's theorem doesn't hold at all for ECPs, but more or or less O.K. for non-ECP calculations. That's why I only found those huge -V/T value in pure metal cluster case, but more or less O.K. for complexes involving both metals (treated with ECP) and "standard" atoms (non-ECP). For cases with pure "standard" atoms, -V/T are always even closer to 2. > > Hi, dear CCL members: > > I've noticed that in some cases, the -V/T given in the output of > Gaussian94 is way off the correct value 2. I do know that in the usual ab > initio theory, virial theorem doesn't hold exactly (even though quite many > people are working along this line..), so a value close to 2 is good > enough. But in some of my calculations, I've got values around 4!! What > does this mean? Does this mean my calculation is not correct? I do notice > that in those cases, there are close lying states, I wonder how is this > related to my huge -V/T value. > > Any suggestions? Tons of thanks. > > ______________________________________________________________ > > Qiang Cui > Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 > Atlanta, GA 30322. Decatur, GA 30033. > (404)-727-2381 (404)-636-6149 > > http://tswww.cc.emory.edu/~qcui > ______________________________________________________________ > > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________ From ccl@www.ccl.net Tue Oct 8 14:54:06 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA10149; Tue, 8 Oct 1996 13:58:47 -0400 (EDT) Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.8.0/950822.1) id NAA24791; Tue, 8 Oct 1996 13:58:45 -0400 (EDT) Received: by saturn.kent.edu (AIX 4.1/UCB 5.64/4.03) id AA13838; Tue, 8 Oct 1996 13:50:03 -0400 Date: Tue, 8 Oct 1996 13:50:02 -0400 (EDT) From: "Todd J. Raeker" To: CCL Subject: CCL: Aniline Compounds Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I am trying to find references reporting structures of aniline based on ab initio calculations and experiment. I did a search on a database I have access to but came up with nil. I can't believe this compound has been left alone. Anybody have references handy? Regards. Todd Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (216)-672-2986 From inouye@amy.bc.edu Tue Oct 8 16:54:04 1996 Received: from amy.bc.edu for inouye@amy.bc.edu by www.ccl.net (8.8.0/950822.1) id QAA11374; Tue, 8 Oct 1996 16:01:42 -0400 (EDT) Received: by amy.bc.edu (5.65/Ultrix3.0-C) id AA00446; Tue, 8 Oct 1996 16:00:40 -0400 Date: Tue, 8 Oct 1996 16:00:40 -0400 From: inouye@amy.bc.edu (Hideyo Inouye) Message-Id: <9610082000.AA00446@amy.bc.edu> To: chemistry@www.ccl.net subscribe Hideyo Inouye inouye@amy.bc.edu