From brentlabs@greenharvest.com Tue Jul 29 00:14:09 1997 Received: from mail.t-1net.com for brentlabs@greenharvest.com by www.ccl.net (8.8.3/950822.1) id XAA17846; Mon, 28 Jul 1997 23:58:16 -0400 (EDT) Date: Mon, 28 Jul 1997 23:58:16 -0400 (EDT) From: Message-Id: <199707290358.XAA17846@www.ccl.net> Received: from greenharvest.com ([204.119.242.103]) by mail.t-1net.com (Post.Office MTA v3.1 release PO205e ID# 0-35086U200L2S100) with SMTP id AAA44; Mon, 28 Jul 1997 21:01:53 -0500 To: brentlabs@greenharvest.com Subject: Hello Fellow Fitness Friend Dear Fellow Fitness Friend - I was surfing various health and fitness websites and came across your email address. Since you are as interested in health and well being as I am, I would like to invite you to visit our new website at http://www.greenharvest.com/brentlabs. Brent Laboratories, Inc. is the manufacturer of High Quality Nutritional Supplements. 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Contact us for your "Targeted Bulk E-mail" needs. http://www.greenharvest.com ======================================================================= From chan@uni-muenster.de Tue Jul 29 05:14:10 1997 Received: from asterix.uni-muenster.de for chan@uni-muenster.de by www.ccl.net (8.8.3/950822.1) id FAA19337; Tue, 29 Jul 1997 05:11:23 -0400 (EDT) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.7.5/8.7.5) with SMTP id LAA66552 for ; Tue, 29 Jul 1997 11:11:19 +0200 X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Tue, 29 Jul 1997 11:11:19 +0200 (MES) From: "Jerry C.C. Chan" To: CHEMISTRY@www.ccl.net Subject: Diffuse and Polarization functions for TZV basis set Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLers, We are working on DFT calculations of molecules containing C, F, etc, using TZVP basis set (UniChem_basis). Could anyone please tell us where we can get some appropriate diffuse and polarization functions for the first two row elements? I will summarize. Many thanks, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@moorea.uni-muenster.de * * * * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** From choic@gusun.georgetown.edu Tue Jul 29 11:14:15 1997 Received: from gusun.georgetown.edu for choic@gusun.georgetown.edu by www.ccl.net (8.8.3/950822.1) id LAA20818; Tue, 29 Jul 1997 11:05:17 -0400 (EDT) Received: from molmod.georgetown.edu (molmod.chem.georgetown.edu [141.161.23.55]) by gusun.georgetown.edu (8.8.5/8.8.5) with SMTP id LAA11394 for ; Tue, 29 Jul 1997 11:03:21 -0400 (EDT) Message-Id: <199707291503.LAA11394@gusun.georgetown.edu> From: "Cheol Ho Choi" To: Subject: SUMMARY of NICS Date: Tue, 29 Jul 1997 11:05:58 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0000_01BC9C0F.64664E00" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1008.3 X-MimeOle: Produced By Microsoft MimeOLE Engine V4.71.1008.3 This is a multi-part message in MIME format. ------=_NextPart_000_0000_01BC9C0F.64664E00 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLers, Below is a summary of responses to the "NICS(Negative = nucleus-independent chemical shift)". In the pursuit of the reliable = definition of "aromaticity", Schleyer and coworkers have proposed the = NICS (JACS 1996, 118, 6317). Thanks to all who have responded.=20 1) I am not 100% sure that I have calculated NICS correctly, but I = believe I have. Using Gaussian, it is trivial to include a ghost atom (symbol Bq) at the geometric center of a ring, or wherever one wishes to measure the chemical shift. By default, this atom will have no basis functions, but will be used as a point at which to calculate any desired property. = Then, by running a normal NMR calculation, one obtains the chemical shifts for = all atoms, including the ghost atom. Using this method, I have = reproduced results from the recent Jial et al. paper in JACS 1997, 119, 5921 - = 5929, as well as the original NICS paper (Schleyer et al. JACS 1996, 118, 6317 = - 6318), so I believe I am doing it correctly. Regards, Eric #########################################################################= >From the desk of: Dr. Eric V. Patterson=20 Postdoctoral Associate=20 Department of Chemistry voice: (612) 624-1535 University of Minnesota FAX: (612) 626-7541 207 Pleasant St. SE email: patter@pollux.chem.umn.edu Minneapolis, MN 55455 WWW: http://pollux.chem.umn.edu/~patter 2) After reading your NICS-question, I hope that I can give you a brief = view of calculating NICS. With Gaussian94 (also Gaussian92/DFT) it is very easy. A input for = benzene is given below. It is like a normal Gaussian job. $RunGauss # RHF/6-31+G* NMR Test Name=3DXXX C6H6//RBECKE3LYP 6-31G(D)=20 0 1 C 0.00000 0.00000 0.00000 C 1.39659 0.00000 0.00000 C 2.09488 1.20948 0.00000 C 1.39659 2.41896 0.00000 C 0.00000 2.41896 0.00000 C -0.69829 1.20948 0.00000 H -0.54351 -0.94139 0.00000 H 1.94010 -0.94139 0.00000 H 3.18190 1.20948 0.00000 H 1.94010 3.36035 0.00000 H -0.54351 3.36035 0.00000 H -1.78532 1.20948 0.00000 Bq 0.69829 1.20948 0.00000 (in the center) Bq 0.69829 1.20948 0.50000 (0.5A above the center) Bq 0.69829 1.20948 1.00000 (0.5A above the center) Bq 0.69829 1.20948 1.50000 (1.0A above the center) Bq 0.69829 1.20948 2.00000 (1.5A above the center) Bq 0.69829 1.20948 2.50000 (2.0A above the center) You can calculat the NICS not only at the ring center, but also above = the ring center (also every point you wish) We recommand the 6-31+G* basis set, but you can use another basis sets = dependingon the systems used and your CPU time. In the keyword line, NMR means by default NMR=3DGIAO.=20 In the output file, you will find the calculated magnetic shielding = constant at the every point you have chosen. With sign conversion, e.g., the = negative of the magnetic shielding is the NICS (in agreement with 1H chemical = shifts). For the regular and plane molecules, it is not difficult to find the = geometricalpoint, but you will have trouble with non-plane or = 3D-molecules. For this purpose, I strongly recommand the molecule = program written by Dr. Hommes. This programhas many advantage over many = other softwares. You can contact him to get more information (hommes@ccc.uni-erlangen.de). This will help not only for = NICS calculations, but also for generating Gaussian inputs, as well as for = visualizing your optimized geometry and vibration model, and drawing = high quality plots for your publication. If you have another question, please let me know. Sincerely yours Dr. Haijun Jiao=20 Computer Chemistry Center Institut fuer Organische Chemie Universitaet Erlangen-Nuernberg Henkestr. 42 91054-Erlangen Germany e-mail: haijun@ccc.uni-erlangen.de Fax: 0049-9131-85-6533 ------=_NextPart_000_0000_01BC9C0F.64664E00 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

 Dear = CCLers,
Below is a = summary of responses=20 to the "NICS(Negative nucleus-independent chemical = shift)".  In=20 the pursuit of the reliable definition of "aromaticity", = Schleyer and=20 coworkers have proposed the NICS (JACS 1996, 118, 6317). = Thanks to all who = have=20 responded. 

 

1) I am not 100% sure = that I have=20 calculated NICS correctly, but I believe I
have.  Using = Gaussian, it is=20 trivial to include a ghost atom (symbol Bq)
at the geometric center = of a=20 ring, or wherever one wishes to measure the
chemical shift.  By = default,=20 this atom will have no basis functions, but
will be used as a point = at which=20 to calculate any desired property.  Then,
by running a normal = NMR=20 calculation, one obtains the chemical shifts for
all atoms, = including the=20 ghost atom.  Using this method, I have reproduced
results from = the=20 recent Jial et al. paper in JACS 1997, 119, 5921 - 5929,
as well as = the=20 original NICS paper (Schleyer et al. JACS 1996, 118, 6317 -
6318), so = I=20 believe I am doing it=20 correctly.

Regards,
Eric

###############################= ##########################################

>From=20 the desk of:

Dr. Eric V. Patterson
Postdoctoral Associate=20

Department of Chemistry voice: (612) 624-1535
University of = Minnesota=20 FAX: (612) 626-7541
207 Pleasant St. SE email: patter@pollux.chem.umn.edu=
Minneapolis,=20 MN 55455 WWW: http://pollux.chem.umn.edu/~p= atter

 

2) After = reading your=20 NICS-question, I hope that I can give you a brief view
of calculating = NICS.

With Gaussian94 (also Gaussian92/DFT) it is very easy. A = input for=20 benzene
is given below. It is like a normal Gaussian=20 job.

$RunGauss
# RHF/6-31+G* NMR Test = Name=3DXXX

C6H6//RBECKE3LYP=20 6-31G(D)

0 1
C 0.00000 0.00000 0.00000
C 1.39659 0.00000=20 0.00000
C 2.09488 1.20948 0.00000
C 1.39659 2.41896 0.00000
C = 0.00000=20 2.41896 0.00000
C -0.69829 1.20948 0.00000
H -0.54351 -0.94139=20 0.00000
H 1.94010 -0.94139 0.00000
H 3.18190 1.20948 0.00000
H = 1.94010=20 3.36035 0.00000
H -0.54351 3.36035 0.00000
H -1.78532 1.20948=20 0.00000
Bq 0.69829 1.20948 0.00000 (in the center)
Bq 0.69829 = 1.20948=20 0.50000 (0.5A above the center)
Bq 0.69829 1.20948 1.00000 (0.5A = above the=20 center)
Bq 0.69829 1.20948 1.50000 (1.0A above the center)
Bq = 0.69829=20 1.20948 2.00000 (1.5A above the center)
Bq 0.69829 1.20948 2.50000 = (2.0A=20 above the center)

You can calculat the NICS not only at the ring = center,=20 but also above the
ring center (also every point you wish)

We=20 recommand the 6-31+G* basis set, but you can use another basis sets = dependingon=20 the systems used and your CPU time.

In the keyword line, NMR = means by=20 default NMR=3DGIAO.

In the output file, you will find the = calculated=20 magnetic shielding constant at
the every point you have chosen. With = sign=20 conversion, e.g., the negative of
the magnetic shielding is the NICS = (in=20 agreement with 1H chemical shifts).

For the regular and plane = molecules,=20 it is not difficult to find the geometricalpoint, but you will have = trouble with=20 non-plane or 3D-molecules. For this purpose, I strongly recommand the = molecule=20 program written by Dr. Hommes. This programhas many advantage over many = other=20 softwares. You can contact him to get more
information (hommes@ccc.uni-erlangen.de= ). This=20 will help not only for NICS
calculations, but also for generating = Gaussian=20 inputs, as well as for visualizing your optimized geometry and vibration = model,=20 and drawing high quality plots for your publication.


If you = have=20 another question, please let me know.

Sincerely yours

Dr. = Haijun=20 Jiao
Computer Chemistry Center
Institut fuer Organische=20 Chemie
Universitaet Erlangen-Nuernberg
Henkestr.=20 42
91054-Erlangen
Germany

e-mail: haijun@ccc.uni-erlangen.de=
Fax:=20 0049-9131-85-6533
 ------=_NextPart_000_0000_01BC9C0F.64664E00-- From hofmann@thkin.pci.uni-leipzig.de Tue Jul 29 12:14:15 1997 Received: from pcjan.chemie.uni-leipzig.de for hofmann@thkin.pci.uni-leipzig.de by www.ccl.net (8.8.3/950822.1) id LAA21069; Tue, 29 Jul 1997 11:28:28 -0400 (EDT) Received: from localhost (hofmann@localhost) by pcjan.chemie.uni-leipzig.de (8.8.5/8.8.5) with SMTP id RAA12137 for ; Tue, 29 Jul 1997 17:30:11 +0200 X-Authentication-Warning: pcjan.chemie.uni-leipzig.de: hofmann owned process doing -bs Date: Tue, 29 Jul 1997 17:30:10 +0200 (MEST) From: Alexander Hofmann X-Sender: hofmann@pcjan.chemie.uni-leipzig.de To: chemistry@www.ccl.net Subject: Basisset for Pt with f-functions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello together, a collegue is searching for a Pt basis with f-functions and (if available) the related ECP for the core would be great. Thank you very much Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Institut fuer Physikalische | Fax (office) +49-341-97-30099 | | und Theoretische Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- From choic@gusun.georgetown.edu Tue Jul 29 12:14:35 1997 Received: from gusun.georgetown.edu for choic@gusun.georgetown.edu by www.ccl.net (8.8.3/950822.1) id LAA20942; Tue, 29 Jul 1997 11:14:41 -0400 (EDT) Received: from molmod.georgetown.edu (molmod.chem.georgetown.edu [141.161.23.55]) by gusun.georgetown.edu (8.8.5/8.8.5) with SMTP id LAA12151 for ; Tue, 29 Jul 1997 11:12:45 -0400 (EDT) Message-Id: <199707291512.LAA12151@gusun.georgetown.edu> From: "Cheol Ho Choi" To: Subject: Updated SUMMARY of NICS Date: Tue, 29 Jul 1997 11:15:22 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0001_01BC9C10.B4EA6040" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1008.3 X-MimeOle: Produced By Microsoft MimeOLE Engine V4.71.1008.3 This is a multi-part message in MIME format. ------=_NextPart_000_0001_01BC9C10.B4EA6040 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLers, Below is an updated summary of responses to the "NICS(Negative = nucleus-independent chemical shift)". Thanks to all who have responded.=20 the authors of the basic NICS paper (J. Am. Chem. Soc., 1996, 6317) have a tool for generating NICS computation inputs at http://www.ccc.uni-erlangen.de/local/tools/xyz2dmm93.html and provide some background information on NICS at http://www.ccc.uni-erlangen.de/research/published/at/WATOC96/nics/ . The tool for generating NICS inputs for GAUSSIAN94 is under construction (comments are welcome) at http://www.ccc.uni-erlangen.de/manuals/GAUSSIAN/NICS_input.html . Looking forward to successful application of=20 NICS as Simple and Efficient Aromaticity Probe Best regards A. Dransfeld --=20 # ALK Dransfeld # Tel: +49 9131 85 6534 #=20 # FAX: +49 9131 85 6566 # # URL=3D http://131.188.128.1/~dransfld/ # ------=_NextPart_000_0001_01BC9C10.B4EA6040 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

 Dear CCLers,
Below is an updated summary of responses to the = "NICS(Negative=20 nucleus-independent chemical shift)". Thanks to all who have=20 responded. 

  the authors = of the basic=20 NICS paper (J. Am. Chem. Soc., 1996, 6317)
have a tool for generating = NICS=20 computation inputs at
http:/= /www.ccc.uni-erlangen.de/local/tools/xyz2dmm93.html
and=20 provide some background information on NICS at
http://www.ccc.uni-erlangen.de/research/published/at/WATOC96/nics/= =20 .

The tool for generating NICS inputs for GAUSSIAN94
is under=20 construction (comments are welcome) at
= http://www.ccc.uni-erlangen.de/manuals/GAUSSIAN/NICS_input.html=20 .

Looking forward to successful application of
NICS as Simple = and=20 Efficient Aromaticity Probe

Best regards

A. = Dransfeld

--=20
# ALK Dransfeld # Tel: +49 9131 85 6534 #=20
#           &n= bsp;    =20 FAX: +49 9131 85 6566 #
# URL=3D http://131.188.128.1/~dransfld/<= /A> =20 # ------=_NextPart_000_0001_01BC9C10.B4EA6040--