From owner-chemistry@ccl.net Mon Sep 16 11:19:01 2019 From: "Rajarshi Guha rajarshi.guha_-_gmail.com" To: CCL Subject: CCL: 2020 Herman Skolnik Award winner announced ... Message-Id: <-53842-190916081002-8196-imhndc8VocyBX2QbEsUWlg%server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: multipart/alternative; boundary="0000000000004096610592aa7bfc" Date: Mon, 16 Sep 2019 08:09:42 -0400 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha^^^gmail.com] --0000000000004096610592aa7bfc Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dr. Wendy Warr will be the recipient of the 2020 Herman Skolnik Award presented by the ACS Division of Chemical Information, for her contributions to the fields of chemical information and a number of related fields that impinge on chemical information including chemical structure representation, substructure searching, retrosynthesis and reaction prediction The prize consists of a $3,000 honorarium and a plaque. Dr. Warr will also be invited to organize an award symposium at the Fall 2020 ACS National Meeting to be held in San Francisco. For more than 40 years, Dr. Warr has had a global influence on chemical information and cheminformatics. She provides services to the chemical information, cheminformatics and computational chemistry communities worldwide, and has evolved into a key opinion leader and trend watcher. These trends have included: combinatorial chemistry, chemistry and the Internet, and intranet and ethernet in industry (these three in the early 1990s), outsourcing, changing pharma R&D strategies (these two in the early 2000s), and continue to today=E2=80=99s AI, cloud computing, and blockchain= . She formed her current employment, Wendy Warr & Associates, in 1992. Since that time she has been successfully supplying business and competitive intelligence services to a broad spectrum of clients across the world. Her success stems from her extensive network, incredible energy, and deep curiosity, and her specialized market knowledge of chemical information, computational chemistry, drug discovery, cheminformatics, STM publishing, and scientific communication. Her clients have included at least 15 major pharmaceutical and chemical companies, venture capitalists, financial analysts, all of the well-known chemistry publishers, software companies, and many cheminformatics and analytical chemistry companies, as well as many smaller commercial and not-for-profit or academic organizations. Scientific database producers have benefited from her expert counsel and services in recent years. Dr. Warr obtained her doctoral degree (D. Phil.) from the University of Oxford in 1971, and subsequently joined ICI Pharmaceuticals where she held multiple positions culminating in leading the department of Information Services. In 1992, Dr. Warr established her own company, Wendy Warr & Associates, that provides business and competitive intelligence services to a broad spectrum of clients in the United States, Europe, Australia, the Middle East, and Asia. She has played key roles in several professional organizations including the American Chemical Society, Royal Society of Chemistry, German Chemical Society, Society of Chemical Industry, Chemical Structure Association Trust and the Institute of Information Scientists, and in many cases has been instrumental in shaping their activities. She has published over 80 articles in academic journals and over 100 commercial reports, along with numerous invited lectures at venues such as NIST, Washington DC and University of Strasbourg, France. She has been an Associate Editor for the Journal of Chemical Information and Modeling (as well as its predecessor, the Journal of Chemical Information and Computer Sciences). She has received numerous awards and honors including the Ernie Hyde Award of the Chemical Structure Association (1984), and is a Fellow of the Royal Society of Chemistry and a Fellow of the Chartered Institute of Library and Information Professionals. Rajarshi Guha Chair, CINF Awards Committee awards-$-acscinf.org --0000000000004096610592aa7bfc Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dr. Wendy Warr will be the recipient of the 2020 Herm= an Skolnik Award presented by the ACS Division of Chemical Information,=C2= =A0for her=C2=A0contributions to the fields of chemical information and a n= umber of related fields that impinge on chemical information including=C2= =A0chemical structure representation, substructure searching, retrosynthesi= s and reaction prediction

The prize consists of a $3,000 honorarium and a p= laque. Dr. Warr will also be invited to organize an award symposium at the = Fall 2020 ACS National Meeting to be held in San Francisco.

For more than 40 years, Dr. Warr has had a global= influence on chemical information and cheminformatics. She provides servic= es to the chemical information, cheminformatics and computational chemistry= communities worldwide, and has evolved into a key opinion leader and trend= watcher. These trends have included: combinatorial chemistry, chemistry an= d the Internet, and intranet and ethernet in industry (these three in the e= arly 1990s), outsourcing, changing pharma R&D strategies (these two in = the early 2000s), and continue to today=E2=80=99s AI, cloud computing, and = blockchain.

She formed her current employment, Wendy Warr &am= p; Associates, in 1992. Since that time she has been successfully supplying= business and competitive intelligence services to a broad spectrum of clie= nts across the world. Her success stems from her extensive network, incredi= ble energy, and deep curiosity, and her specialized market knowledge of che= mical information, computational chemistry, drug discovery, cheminformatics= , STM publishing, and scientific communication. Her clients have included a= t least 15 major pharmaceutical and chemical companies, venture capitalists= , financial analysts, all of the well-known chemistry publishers, software = companies, and many cheminformatics and analytical chemistry companies, as = well as many smaller commercial and not-for-profit or academic organization= s. Scientific database producers have benefited from her expert counsel and= services in recent years.

Dr. Warr obtained her doctoral degree (D. Phil.) = > from the University of Oxford in 1971, and subsequently joined ICI Pharmace= uticals where she held multiple positions culminating in leading the depart= ment of Information Services. In 1992, Dr. Warr established her own company= , Wendy Warr & Associates, that provides business and competitive intel= ligence services to a broad spectrum of clients in the United States, Europ= e, Australia, the Middle East, and Asia.

She has played key roles in several professional = organizations including the American Chemical Society, Royal Society of Che= mistry, German Chemical Society, Society of Chemical Industry, Chemical Str= ucture Association Trust=C2=A0=C2=A0and the Institute of Information Scient= ists, and in many cases has been instrumental in shaping their activities.= =C2=A0

She has published over 80 articles in academic jo= urnals and over 100 commercial reports, along with numerous invited lecture= s at venues such as NIST, Washington DC and University of Strasbourg, Franc= e. She has been an Associate Editor for the Journal of Chemical Information= and Modeling (as well as its predecessor, the Journal of Chemical Informat= ion and Computer Sciences).=C2=A0=C2=A0She has received numerous awards and= honors including the Ernie Hyde Award of the Chemical Structure Associatio= n (1984), and is a Fellow of the Royal Society of Chemistry and a Fellow of= the Chartered Institute of Library and Information Professionals.

Rajarshi Guha
Chair, CINF Awards Committee
awards-$-acscinf.org
--0000000000004096610592aa7bfc-- From owner-chemistry@ccl.net Mon Sep 16 12:47:01 2019 From: "Alex M alexmathewmd::gmail.com" To: CCL Subject: CCL: Warning! Pt atom 21 has 55 valence electrons but only 12 basis functio Message-Id: <-53843-190916124121-13332-849Rw5RI+rRObhDHX26I+Q*|*server.ccl.net> X-Original-From: "Alex M" Date: Mon, 16 Sep 2019 12:41:19 -0400 Sent to CCL by: "Alex M" [alexmathewmd#%#gmail.com] Hello all, Im working with metal atom complex and defined different basis set for each atom. There is one Pt atom in the structure and i have defined the basis set as Pt 0 lanl2dz **** There is no other Pt atom in the structure and im getting a warning message as below, can anyone tell me what it means and how to solve this? Warning! Pt atom 21 has 55 valence electrons but only 12 basis functions. This is less than a minimal basis set! From owner-chemistry@ccl.net Mon Sep 16 15:04:00 2019 From: "Uche Anene uche::uconn.edu" To: CCL Subject: CCL:G: Warning! Pt atom 21 has 55 valence electrons but only 12 basis functio Message-Id: <-53844-190916150246-7971-S1LT/g4zkYe2XbW9OVgVBw ~ server.ccl.net> X-Original-From: Uche Anene Content-Type: multipart/alternative; boundary="Apple-Mail=_DD379A29-C5F4-4342-8AD0-553AA80455D2" Date: Mon, 16 Sep 2019 15:02:38 -0400 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.11\)) Sent to CCL by: Uche Anene [uche-x-uconn.edu] --Apple-Mail=_DD379A29-C5F4-4342-8AD0-553AA80455D2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi Alex, It means your basis set is too small to describe Pt atom. If you are not missing GEN in your input file then use a larger basis = set. Try cc-pVDZ and AUG prefix if you need diffuse functions. For other basis sets reference https://gaussian.com/basissets/ = =20 Happy computing, Uche --- Uchenna A. Anene Ph.D. Student, Chemical Engineering =20 University of Connecticut Innovation Partnership Building=20 159 Discovery Drive Storrs, CT 06269 uche!^!uconn.edu https://alpay.ims.uconn.edu/uche-anene/# www.linkedin.com/in/uche-anene =20= https://www.researchgate.net/profile/Uchenna_Anene = > On Sep 16, 2019, at 12:41 PM, Alex M alexmathewmd::gmail.com = wrote: >=20 >=20 > Sent to CCL by: "Alex M" [alexmathewmd#%#gmail.com] > Hello all, >=20 > Im working with metal atom complex and defined different basis set for = each=20 > atom. There is one Pt atom in the structure and i have defined the = basis=20 > set as=20 >=20 > Pt 0 > lanl2dz > **** >=20 > There is no other Pt atom in the structure and im getting a warning = message=20 > as below, can anyone tell me what it means and how to solve this? >=20 > Warning! Pt atom 21 has 55 valence electrons but only 12 basis=20 > functions. > This is less than a minimal basis set! >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_DD379A29-C5F4-4342-8AD0-553AA80455D2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii
Hi Alex,

It means = your basis set is too small to describe Pt atom.

If you are not missing GEN in your = input file then use a larger basis set.
Try = cc-pVDZ  and AUG prefix if you need diffuse functions.

For other basis sets = reference https://gaussian.com/basissets/

 
Happy computing,
Uche




---
Uchenna A. Anene
Ph.D. Student, Chemical Engineering =  
University of = Connecticut
Innovation Partnership = Building 
159 Discovery = Drive
Storrs, CT = 06269
uche!^!uconn.edu
https://alpay.ims.uconn.edu/uche-anene/#
www.linkedin.com/in/uche-anene 
https://www.researchgate.net/profile/Uchenna_Anene









On Sep 16, 2019, at 12:41 PM, Alex M alexmathewmd::gmail.com <owner-chemistry!^!ccl.net> wrote:


Sent to CCL by: "Alex  M" [alexmathewmd#%#gmail.com]
Hello = all,

Im working with metal atom complex and = defined different basis set for each
atom. There is one = Pt atom in the structure and i have defined the basis
set = as

Pt 0
lanl2dz
****

There is no other Pt atom = in the structure and im getting a warning message
as = below, can anyone tell me what it means and how to solve this?

Warning!  Pt atom   21 has 55 = valence electrons but only  12 basis
functions.
This is less than a minimal basis set!



-=3D This is automatically = added to each message by the mailing script =3D-
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= --Apple-Mail=_DD379A29-C5F4-4342-8AD0-553AA80455D2-- From owner-chemistry@ccl.net Mon Sep 16 15:39:00 2019 From: "Denis Kondakov denis.kondakov() dupont.com" To: CCL Subject: CCL: Warning! Pt atom 21 has 55 valence electrons but only 12 basis functio Message-Id: <-53845-190916150015-7781-LpmIF9Lb//q20pS20iy1gA]^[server.ccl.net> X-Original-From: "Denis Kondakov" Date: Mon, 16 Sep 2019 15:00:13 -0400 Sent to CCL by: "Denis Kondakov" [denis.kondakov*dupont.com] You need to ask for ECP to take care of all those "extra" electrons. Something along the following lines: #p hf/gen pseudo=read c 0 1 .... pt 0.0 0.0 0.0 c h 0 3-21G **** pt 0 LANL2DZ **** pt 0 LANL2DZ From owner-chemistry@ccl.net Mon Sep 16 16:13:01 2019 From: "Ariela Kaspi ariela.w.kaspi[-]gmail.com" To: CCL Subject: CCL: Warning! Pt atom 21 has 55 valence electrons but only 12 basis functio Message-Id: <-53846-190916155914-609-6u5dFZE0AXeoDNfgL2Ieew**server.ccl.net> X-Original-From: Ariela Kaspi Content-Type: multipart/alternative; boundary="00000000000066bb560592b1095e" Date: Mon, 16 Sep 2019 15:58:56 -0400 MIME-Version: 1.0 Sent to CCL by: Ariela Kaspi [ariela.w.kaspi^_^gmail.com] --00000000000066bb560592b1095e Content-Type: text/plain; charset="UTF-8" Hi, did you define ecp? lanl2dz is good for that as well. On Mon, Sep 16, 2019 at 2:16 PM Alex M alexmathewmd::gmail.com < owner-chemistry[a]ccl.net> wrote: > > Sent to CCL by: "Alex M" [alexmathewmd#%#gmail.com] > Hello all, > > Im working with metal atom complex and defined different basis set for > each > atom. There is one Pt atom in the structure and i have defined the basis > set as > > Pt 0 > lanl2dz > **** > > There is no other Pt atom in the structure and im getting a warning > message > as below, can anyone tell me what it means and how to solve this? > > Warning! Pt atom 21 has 55 valence electrons but only 12 basis > functions. > This is less than a minimal basis set!> > > --00000000000066bb560592b1095e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,

did you define ecp?=C2=A0 lanl2dz i= s good for that as well.=C2=A0

On Mon, Sep 16, 2019 at 2:16 PM Alex M = alexmathewmd::gmail.com <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "Alex=C2=A0 M" [alexmathewmd#%#gmail.com]
Hello all,

Im working with metal atom complex and defined different basis set for each=
atom. There is one Pt atom in the structure and i have defined the basis set as

Pt 0
lanl2dz
****

There is no other Pt atom in the structure and im getting a warning message=
as below, can anyone tell me what it means and how to solve this?

=C2=A0Warning!=C2=A0 Pt atom=C2=A0 =C2=A021 has 55 valence electrons but on= ly=C2=A0 12 basis
functions.
=C2=A0This is less than a minimal basis set!



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