From owner-chemistry@ccl.net Fri Nov 9 10:52:01 2018 From: "Rajarshi Guha rajarshi.guha _ gmail.com" To: CCL Subject: CCL: ACS CINF Skolnik Award - Call for Nominations Message-Id: <-53542-181109104847-11697-U56pJdQr49jtuKLkAxerzQ- -server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: multipart/alternative; boundary="00000000000007aa70057a3d4955" Date: Fri, 9 Nov 2018 10:48:28 -0500 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha##gmail.com] --00000000000007aa70057a3d4955 Content-Type: text/plain; charset="UTF-8" CALL FOR NOMINATIONS The American Chemical Society Division of Chemical Information (CINF) 2020 Herman Skolnik Award The ACS Division of Chemical Information established this Award to recognize outstanding contributions to and achievements in the theory and practice of chemical information science. The Award is named in honor of the first recipient, Herman Skolnik. By this Award, the Division of Chemical Information is committed to encouraging the continuing preparation, dissemination and advancement of chemical information science and related disciplines through individual and team efforts. Examples of such advancement include, but are not limited to, the following: - Design of new and unique computerized information systems; - Preparation and dissemination of chemical information; - Editorial innovations; - Design of new indexing, classification, and notation systems; - Chemical nomenclature; - Structure-activity relationships; - Applications of chemical information in novel domains The Award consists of a $3000 honorarium and a plaque. The recipient is expected to give an address at the time of the Award presentation. In recent years, an Award Symposium has been organized by the recipient. Nominations for the Herman Skolnik Award should describe the nominee's contributions to the field of chemical information and should include supportive materials such as a biographical sketch and a list of publications and presentations. Three seconding letters are also required. CINF aims to serve a diverse and inclusive worldwide community of scientists and professionals working with chemical information. Thus we encourage nominations of qualified women, members of underrepresented minority groups, and scientists from around the world. Nominations and supporting material should be sent by email to awards[#]acscinf.org. Paper submissions will not be accepted. The deadline for nominations for the 2020 Herman Skolnik Award is June 1, 2019. Rajarshi Guha, Chair, CINF Awards Committee -- Rajarshi Guha | http://blog.rguha.net | [#]rguha --00000000000007aa70057a3d4955 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
=C2=A0= =C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0=C2= =A0=C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 =C2=A0= =C2=A0=C2=A0 =C2=A0CALL FOR NOMINATIONS
The American Chemical Society Division of Chemical Informatio= n (CINF)
2020 Herman Skoln= ik Award
The ACS Division of Chemical Information established= this Award to recognize outstanding contributions to and achievements in t= he theory and practice of chemical information science. The Award is named = in honor of the first recipient, Herman Skolnik.
By this Awar= d, the Division of Chemical Information is committed to encouraging the con= tinuing preparation, dissemination and advancement of chemical information = science and related disciplines through individual and team efforts. Exampl= es of such advancement include, but are not limited to, the following:
  • Design of new and unique computerized informatio= n systems;
  • Preparation and dissemination of= chemical information;
  • Editorial innovation= s;
  • Design of new indexing, classification, = and notation systems;
  • Chemical nomenclature= ;
  • =
    Structure-activity relationships;<= /div>
  • Applications of chemical information in novel doma= ins
<= span style=3D"font-size:11pt;white-space:pre-wrap;color:rgb(0,0,0);font-fam= ily:Arial;line-height:1.38">The Award consists of a $3000 honorarium and a = plaque. The recipient is expected to give an address at the time of the Awa= rd presentation. In recent years, an Award Symposium has been organized by = the recipient.
Nominations for the Herman Skolnik Award should = describe the nominee's contributions to the field of chemical informati= on and should include supportive materials such as a biographical sketch an= d a list of publications and presentations. Three seconding letters are als= o required.

CINF aims to serve a diverse and = inclusive worldwide community of scientists and professionals working with = chemical information. Thus we encourage nominations of qualified women, mem= bers of underrepresented minority groups, and scientists from around the wo= rld.
Nominations and supporting material should be sent by em= ail to = awards[#]acscinf.org.=C2=A0=C2=A0Paper submi= ssions will not be accepted.
The deadline for nominations for the 2020 Herman Skolnik Award is J= une 1, 2019.
Rajarshi Guha, Chair, CINF Awards Committee

--
Rajarshi Guha | http://blog.rguha.net=C2=A0| [#]rguha

--00000000000007aa70057a3d4955-- From owner-chemistry@ccl.net Fri Nov 9 11:26:01 2018 From: "Sujan Sarkar sujankumar123(-)gmail.com" To: CCL Subject: CCL: Transition state calculation using CCSD/cc-pVDZ Message-Id: <-53543-181109085014-2657-lhunEpu6RgRWGw1Rx1sXKw_._server.ccl.net> X-Original-From: "Sujan Sarkar" Date: Fri, 9 Nov 2018 08:50:13 -0500 Sent to CCL by: "Sujan Sarkar" [sujankumar123^gmail.com] I was trying to perform transition state calculation using CCSD/cc-pVDZ method with the following route section. # opt=(calcall,ts) uccsd/cc-pvdz But calculations stops with the following error in the output file. Error: "No analytic 2nd derivatives for this method." Sujan Sarkar sujankumar123[-]gmail.com Hiroshima, Japan From owner-chemistry@ccl.net Fri Nov 9 17:00:01 2018 From: "Robert Molt r.molt.chemical.physics(_)gmail.com" To: CCL Subject: CCL:G: Transition state calculation using CCSD/cc-pVDZ Message-Id: <-53544-181109165937-10535-PHHR55a247ZXBgAIEzyGIA() server.ccl.net> X-Original-From: Robert Molt Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Fri, 9 Nov 2018 16:59:28 -0500 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics.:.gmail.com] Gaussian does not have analytic Hessians for CCSD. You would have to use a software like ACES or CFOUR if you want analytic Hessians. If you can live with finite difference Hessians, other options exist like GAMESS. On 11/9/18 8:50 AM, Sujan Sarkar sujankumar123(-)gmail.com wrote: > Sent to CCL by: "Sujan Sarkar" [sujankumar123^gmail.com] > I was trying to perform transition state calculation using CCSD/cc-pVDZ > method with the following route section. > # opt=(calcall,ts) uccsd/cc-pvdz > > But calculations stops with the following error in the output file. > Error: "No analytic 2nd derivatives for this method." > > Sujan Sarkar > sujankumar123]^[gmail.com > Hiroshima, Japan> > -- Dr. Robert Molt Jr. r.molt.chemical.physics]=[gmail.com