Subject: numerical integration in G94

From: [email-masked] (Georg Schreckenbach)
Date: Tue, 27 Jan 1998 10:15:51 -0700

Dear CCL readers,

is there a way to specify in G94 different numerical integration grids for
different atoms in the molecule? -- All I have found is the "Integration"
keyword. It seems to yield the same grid for every atom. I will send this
message also to Doug Fox of Gaussian, but I thought that it might be of
general interest for the many Gaussian users out there (I will summarize if
this assumption is right).

Best regards, Georg
--
Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
M.S. B268, Los Alamos National      E-mail:  [email-masked]
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet:    http://www.t12.lanl.gov/~schrecke/

>From [email-masked] Mon Jan 26 14:09 EST 1998
From: "J.Lin" <[email-masked]>
Reply-To: [email-masked]
Subject: Force Field Parameters Needed.
To: [email-masked]
Date: Mon, 26 Jan 1998 20:09:26 +0100 (MET)
Return-Receipt-To: [email-masked]

Dear CCLers,

Could anyone provide me the Force Field parameters 
for a double bond in an alkane chain (united atom)? Either AMBER,
OPLS, CVFF, or CHARMM parameters are welcomed.

                        -C---C===C---C-
     ATOM TYPE:          C2  CX  CX  C2

What I need are following:

   1) bond stretch parameter for C2-CX
   2) angle bend parameter for C2-CX-CX
   3) dihedral torsion parameters for C2-CX-CX-C2 and C2-C2-CX-CX

Please also tell me the physical unit you use.

Thank you very much in advance!

Jung-hsin Lin
-- 
--------------------------------------------------------------------------------
Jung-hsing Lin 
Forum Modellierung und Institut fuer Festkoerperforschung 
Forschungszentrum Juelich GmbH. D-52425 Juelich. Germany 
Phone (Office): +49-2461-61-2515; Fax: - 2983; email: [email-masked]   
Phone/Fax (Home): +49-2461-54419; 
Addr:  Muenchener Str. 5, D-52428 Juelich, Germany
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>From [email-masked] Mon Jan 26 18:58 EST 1998
Date: Tue, 27 Jan 1998 01:01:36 +0100
To: [email-masked]
From: Armel Le Bail <[email-masked]>
Subject: ARRED : Academic Research Rare Expert Directory

Hi,

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Armel Le Bail - Universite du Maine - Laboratoire des Fluorures
Avenue O. Messiaen - 72085 Le Mans cedex 9 - France