From owner-chemistry@ccl.net Wed Apr 13 00:14:01 2011 From: "indu kaul indu.kaul[#]iiserpune.ac.in" To: CCL Subject: CCL: problem in geometry optimization in GAMESS Message-Id: <-44354-110413000838-4348-IUvi+NwhUtjJ9X94q3glPw(!)server.ccl.net> X-Original-From: "indu kaul" Date: Wed, 13 Apr 2011 00:08:35 -0400 Sent to CCL by: "indu kaul" [indu.kaul[a]iiserpune.ac.in] I have recently started using GAMESS and facing the problem in geometry optimization.Although it shows normal termination but certain bonds get partiallized or broken.I have started for 7azaindole-2fluoropyridine dimer and input file is given below: $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END $STATPT OPTTOL=0.0001 NSTEP=20 $END $SYSTEM TIMLIM=525600 MWORDS=45 MEMDDI=500 $END $SCF DIRSCF=.True. $END $DATA title C1 C 6.0 1.84347900 0.04423200 -0.00007000 C 6.0 3.15149200 0.61507500 0.00005800 C 6.0 4.22613100 -0.27921800 0.00010900 C 6.0 3.93635700 -1.63908700 0.00001600 C 6.0 2.60050900 -2.07353000 -0.00010200 C 6.0 1.62539300 2.26777600 0.00001600 C 6.0 2.97807700 2.03763600 0.00006900 H 1.0 5.25251900 0.07203200 0.00018900 H 1.0 4.73149900 -2.37498000 0.00003700 H 1.0 2.37878200 - 3.13677600 -0.00015600 H 1.0 -0.07775500 0.95198800 -0.00010100 H 1.0 1.08839400 3.20353400 0.00002200 H 1.0 3.74900100 2.79215600 0.00012900 N 7.0 0.93666300 1.07373300 -0.00006000 C 6.0 -1.91328800 -1.15009000 -0.00007500 C 6.0 -3.06849700 -1.92163300 0.00000100 C 6.0 -4.30535900 -1.27448900 0.00009100 C 6.0 -4.34833600 0.11436000 0.00010200 C 6.0 -3.12382300 0.77131100 0.00001600 N 7.0 -1.94635200 0.19570700 -0.00006700 H 1.0 -5.22728200 -1.84452000 0.00015300 H 1.0 -0.91970100 -1.59057200 -0.00014000 H 1.0 -2.99985400 -3.00192900 -0.00000900 H 1.0 -5.27388900 0.67407800 0.00016900 N 7.0 1.54508400 -1.25461400 -0.00014500 F 9.0 -3.11803300 2.11968300 0.00002500 $END Please help me to stop this bond breaking and partialization of bonds with your suggestions. With Regards Indu Kaul From owner-chemistry@ccl.net Wed Apr 13 02:14:00 2011 From: "Peng Yun ericyunp^^gmail.com" To: CCL Subject: CCL: Error termination via Lnk1e in l122.exe Message-Id: <-44355-110413021110-20661-943p0lG8lT2Wmd2K5i+QEA[A]server.ccl.net> X-Original-From: "Peng Yun" Date: Wed, 13 Apr 2011 02:11:08 -0400 Sent to CCL by: "Peng Yun" [ericyunp---gmail.com] Deat CCLers: I'm doing a calculation with "fragment" in GView.But it always stop at l122.exe.I tried many times using different fragments, but it did not work.My input file : %chk=ba-2-g.chk %mem=4000mb %nproc=8 #p ub3lyp/6-31g* guess=(fragment=4,only) ...... Is there any solution? Peng Yun ericyunp]![gmail.com From owner-chemistry@ccl.net Wed Apr 13 05:27:00 2011 From: "Sanjay Bharathwaj computationalchemist_+_gmail.com" To: CCL Subject: CCL: Comparison of Energy Levels with PES Message-Id: <-44356-110413052539-27264-kVTSkRPlC6H7AxR9lDtQ8Q-,-server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=001517492470e9d45304a0c96306 Date: Wed, 13 Apr 2011 11:25:31 +0200 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist]~[gmail.com] --001517492470e9d45304a0c96306 Content-Type: text/plain; charset=ISO-8859-1 Dear Colleagues, I am trying to simulate the photo electron spectra for which i am using Density Functional Theory. I wanted to ask you, if we can compare the energies of the orbital obtained from DFT calculations to that of the energy levels where peaks are obtained on the spectrum. For example, in my experiment spectrum, i have a peak at 205 eV, and i have a orbital on my calculation at -207 eV. Is the both can be compared directly. which assumes that the electron on 207 eV is released on the experiments. If not, which factors should i consider to simulate the PES. look forward for your favorable reply. Best regards, Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --001517492470e9d45304a0c96306 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0Colleagues,

I am trying to simulate the photo ele= ctron spectra=A0
for which i am using Density Functional Theory.<= /div>

I wanted to ask you, if we can compare the energie= s of the
orbital obtained from DFT calculations to that of the energy levels
where peaks are obtained on the spectrum.

= For example, in my experiment spectrum, i have a peak at 205 eV, and
i have a orbital on my calculation at -207 eV.

Is the both can be compared directly.
which assumes that the el= ectron on 207 eV is released on the experiments.

If not, which factors should i consider to simulate the=A0PES.
look forward for your=A0favorable=A0reply.

Best regards,
Sanjay







--
R= egards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technolo= gy,
India.
--001517492470e9d45304a0c96306-- From owner-chemistry@ccl.net Wed Apr 13 08:38:01 2011 From: "psavita|-|crlindia.com" To: CCL Subject: CCL: Supercomputer Centers Message-Id: <-44357-110413062900-30048-Oxw5q+gKHMRQAr74wEUh2g-.-server.ccl.net> X-Original-From: psavita .. crlindia.com Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Wed, 13 Apr 2011 16:04:09 +0530 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: psavita_._crlindia.com
Dear Dr.  Daniel Glossman ,
I would like to share the information about the HPC facility at CRL as pr= ovided by Mr. Gaurav Mishra, a senior manager here.

=0DIn reference to your following mail ,  I w= ould request a few minutes of your time to introduce the =0DHigh-Performance Comp= uting services=0D at =0DComputational Research Laboratories Ltd. (CRL)=0D, which can c= ompliment  education and research activities at your institute . =0D
= =0D
CRL is a = part of the =0DTATA =0DGroup , based in India. We are in the business of High Perform= ance Computing (HPC) services. We have built =0D‘Eka’=0D, the =0Dlargest and fas= test supercomputer available for commercial use in the world<= /b>=0D (1800 compu= te nodes, 132 Teraflop sustained performance). The compute =0Dnodes are dua= l-quad core Intel Xeon machines, with 16 GB RAM per node, =0Dand Infiniband= interconnect.

=0DThe aforesaid system is available on = demand  for number crunching =0Dapplications  for various scienti= fic  domains like CFD , Weather =0Dmodelling ,  Life sciences , m= aterial Research  etc , on  payment basis .=0D We request and enc= ourage you to make use of this facility from TATA CRL=0D for your Research = activities.

=0D
Computational Research Laboratories Ltd.
(A Wholly Owned Subsidiar= y of Tata Sons Ltd.)
Phone: +91 20 66000239
Mobile: +91 7276075393 (G= aurav)
Email: gaurav.mishra _ crlindia.com
Website: =0D= http://www.crlindia.com =0D


Sa= vita Pundlik
Computational Materials Applied Research Group
Computational Resea= rch Laboratories Ltd.,
Taco House, Damle = Path, Off Law College Road
Pune - 411004, India.



-----owner-chemistry+psavita=3D=3Dcrli= ndia.com _ ccl.net wrote: -----

To: "Pundlik, Savita Sunil " <psavita _ crlin= dia.com>
From: "Daniel Glossman-Mitnik dglossman**gmail.com" <= owner-chemistry _ ccl.net>
Sent by: ow= ner-chemistry+psavita=3D=3Dcrlindia.com _ ccl.net
Date: 04/13/2011 03:= 27AM
Subject: CCL: Supercomputer Centers

Dear netters:

Is there any listing or recop=EDlation of sites (small, medium and= large supercomputer centers) 
that allow you to do number-c= runching on demmand (quantum and classical calculations),
=0D
eith= er for free, through a research proposal or for a fee?

=
If not, I think it would be interesting to start such recopilation and= I will be pleased if you can
send me links to those sites. I am = interested in all sites, but I am particularly curious about
=0D
t= he possible existence of small clusters, public or private, that work for a= fee, and has been 
set a small business.

Thanks in advance. Best regards,

Daniel=0D


********************************= ***************************************************************************= ****
Dr. Daniel Glossman-Mitnik
Centro de Investigaci=F3n en Material= es Avanzados, SC
=0DDepartamento de Simulaci=F3n Computacional y Modelad= o Molecular
Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, = Chih 31109, Mexico
Phone: +52 614 4391151   Secretary/FAX: +52= 614 4391130    Lab: +52 614 4394805
=0DE-mail:  daniel.glossman+*+cimav.edu.mx          dglossman+*+gmail.com
WWW:  http://www.cimav.edu.mx/cv/daniel.glossman
= =0D              http://blogs.cimav.edu.mx/daniel.glossman
**********************************************************************= *****************************************
=0D=0D
=0D=0D
= From owner-chemistry@ccl.net Wed Apr 13 09:13:01 2011 From: "Johannes Johansson johjo76]*[gmail.com" To: CCL Subject: CCL: Supercomputer Centers Message-Id: <-44358-110413050854-23604-ONy0kkO/oLyKBxBsU+uX9A ~~ server.ccl.net> X-Original-From: Johannes Johansson Content-Type: multipart/alternative; boundary=002354471ad402dcb304a0c92854 Date: Wed, 13 Apr 2011 11:08:46 +0200 MIME-Version: 1.0 Sent to CCL by: Johannes Johansson [johjo76+/-gmail.com] --002354471ad402dcb304a0c92854 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Commercial: http://www.dalco.ch/ Academic: http://www.pdc.kth.se/ 2011/4/12 Daniel Glossman-Mitnik dglossman**gmail.com < owner-chemistry*o*ccl.net> > Dear netters: > > Is there any listing or recop=C3=ADlation of sites (small, medium and lar= ge > supercomputer centers) > that allow you to do number-crunching on demmand (quantum and classical > calculations), > either for free, through a research proposal or for a fee? > > If not, I think it would be interesting to start such recopilation and I > will be pleased if you can > send me links to those sites. I am interested in all sites, but I am > particularly curious about > the possible existence of small clusters, public or private, that work fo= r > a fee, and has been > set a small business. > > Thanks in advance. Best regards, > > Daniel > > > > *************************************************************************= ************************************** > Dr. Daniel Glossman-Mitnik > Centro de Investigaci=C3=B3n en Materiales Avanzados, SC > Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular > Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, > Mexico > Phone: +52 614 4391151 Secretary/FAX: +52 614 4391130 Lab: +52 614 > 4394805 > E-mail: daniel.glossman+*+cimav.edu.mx dglossman+*+gmail.com > WWW: http://www.cimav.edu.mx/cv/daniel.glossman > http://blogs.cimav.edu.mx/daniel.glossman > > *************************************************************************= ************************************** > --=20 Adam Johannes Johansson Ph.D., M.Sc. Division of Physical Chemistry KTH (Royal Institute of Technology) Teknikringen 36 SE-100 44 Stockholm Sweden Office: 087908217 Cell phone: 0708178487 E-mail:johjo76*o*gmail.com Research web page:www.physto.se/~johjo --002354471ad402dcb304a0c92854 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Commercial:

http:= //www.dalco.ch/

Academic:

<= a href=3D"http://www.pdc.kth.se/">http://www.pdc.kth.se/

2011/4/12 Daniel Glossman-Mitnik dglossman**gm= ail.com <owner-chemistry*o*ccl.net>
Dear netters:

Is there any listing or recop=C3=ADlation = of sites (small, medium and large supercomputer centers)=C2=A0
th= at allow you to do number-crunching on demmand (quantum and classical calcu= lations),
either for free, through a research proposal or for a fee?
<= br>
If not, I think it would be interesting to start such recopil= ation and I will be pleased if you can
send me links to those sit= es. I am interested in all sites, but I am particularly curious about
the possible existence of small clusters, public or private, that work= for a fee, and has been=C2=A0
set a small business.
Thanks in advance. Best regards,

Dani= el


*************************************= **************************************************************************<= br>Dr. Daniel Glossman-Mitnik
Centro de Investigaci=C3=B3n en Materiales= Avanzados, SC
Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular
Migue= l de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, MexicoPhone: +52 614 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4391130=C2=A0 = =C2=A0 Lab: +52 614 4394805
E-mail:=C2=A0 daniel.glossman+*+cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= dglossman+*+gma= il.com
WWW:=C2=A0 http://www.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 http://blogs.cimav.edu.mx/dan= iel.glossman
*******************************************************= ********************************************************



--
Adam Johannes Johansson=
Ph.D., M.Sc.
Division of Physical Chemistry
KTH (Royal Institute = of Technology)
Teknikringen 36
SE-100 44 Stockholm
Sweden
Offic= e: 087908217
Cell phone: 0708178487
E-m= ail:johjo76*o*gmail.com
Research web page:www.physto.se/~johjo
--002354471ad402dcb304a0c92854-- From owner-chemistry@ccl.net Wed Apr 13 11:21:00 2011 From: "Bernd Doser doser%avmatsim.de" To: CCL Subject: CCL: DFT program for second derivatives using periodic boundaries and GTOs Message-Id: <-44359-110413094036-11551-b5jV6HPwIGkbk8FWemJGzw__server.ccl.net> X-Original-From: "Bernd Doser" Date: Wed, 13 Apr 2011 09:40:30 -0400 Sent to CCL by: "Bernd Doser" [doser[]avmatsim.de] Dear CCL users, I am searching for a DFT program, which has the ability to calculate organic molecules considering following demands: - periodic boundary conditions, - Gauss-type atomic orbitals, and - analytically second derivatives with respect to cell parameters and atomic positions. All comments are welcome. Best regards, Bernd Doser From owner-chemistry@ccl.net Wed Apr 13 11:56:00 2011 From: "Eric Scerri scerri .. chem.ucla.edu" To: CCL Subject: CCL: Foundations of chemistry meeting, summer 2011 Message-Id: <-44360-110413114415-18743-iyacllJWk5TDNUsafFq9BA * server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-55-132210484 Date: Wed, 13 Apr 2011 08:44:01 -0700 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Eric Scerri [scerri .. chem.ucla.edu] --Apple-Mail-55-132210484 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii > I have been asked to post the enclosed notice concerning the upcoming = meeting in Bogota, Colombia. > eric scerri (editor, Foundations of Chemistry) >=20 > = --------------------------------------------------------------------------= --------------------------------------------------------------------------= ------------------------------------------------------------------- > International Society for the Philosophy of Chemistry - Summer = symposium 2011 in Latin America >=20 > Each year the International Society for the Philosophy of Chemistry = organises a symposium which gathers the leading researchers working on = philosophy and foundational issues of chemistry. This year, the event = will be held in Bogota (Colombia) at the Universidad de los Andes (9-11 = August). The official journal of the society is Foundations of = Chemistry, published by Springer and now in its thirteenth year of = publication. >=20 > The deadline for submitting abstracts is 27 May and for = pre-registration is 15 July 2011. The web site of the symposium which = contains all relevant information, and is being constantly updated, is = at, https://sites.google.com/site/intsocphilchem2011/home >=20 > Lectures will be on such areas as foundational concepts, ontology, = methods, ethics and aesthetics, as well as to the nature of chemical = explanation, the relationship between chemistry and other sciences, = historical aspects of chemistry, sociology and linguistics of chemistry = and educational aspects. The special theme of ISPC 2011 will be the = roots of Avogadro's hypothesis, its development and impact on chemistry = and related fields, as well as its implications and problems. Another = special topic of interest will be the the relationship between = mathematics and chemistry, its historical, development and the current = state of this relationship which has given rise to the new chemical = subfield of mathematical chemistry. >=20 > The 2010 ISPC meeting was held at the University of Oxford and in all = previous years has alternated between North America and Europe. This = year, (2011), the meeting is taking place, for the first time, in Latin = America, thanks to the importance that philosophy of chemistry has = gained in this part of the world. Let us make ISPC 2011 a meeting where = scholars from Europe and the Americas come together and a place where = the worldwide philosophy of chemistry community will strengthen its = relationships. >=20 > Guillermo Restrepo, Director > Interdisciplinary Research Institute > Universidad de Pamplona > Bogota (Colombia) >=20 > = --------------------------------------------------------------------------= --------------------------------------------------------------------------= ------------------------------------------------------------- >=20 > Eric Scerri, The Periodic Table, Its Story and Its Significance, = Oxford University Press, 2007. = http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9= 780195305739=20 >=20 > UCLA faculty website: = http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=3D294= 334 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 >=20 Eric Scerri, The Periodic Table, Its Story and Its Significance, Oxford = University Press, 2007. = http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9= 780195305739=20 UCLA faculty website: = http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=3D294= 334 --Apple-Mail-55-132210484 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii
I have been asked to post the enclosed notice = concerning the upcoming meeting in Bogota, Colombia.
eric scerri = (editor, Foundations of = Chemistry)

-----------------------------= --------------------------------------------------------------------------= --------------------------------------------------------------------------= --------------------------------------

International Society for the Philosophy of Chemistry - Summer symposium 2011 in Latin = America

Each year the International Society for the Philosophy of Chemistry organises = a symposium which gathers the leading researchers working on philosophy = and foundational issues of chemistry. This year, the event will be held in = Bogota (Colombia) at the Universidad de los Andes (9-11 August).  The official journal of the = society is Foundations of = Chemistry, published by Springer and now in its thirteenth year of = publication.

The deadline for submitting abstracts is 27 May and for pre-registration is 15 July 2011. = The web site of the symposium which contains all relevant information, and = is being constantly updated, is at, https://sites.google.com/site/intsocphil= chem2011/home

Lectures will be on such areas as foundational concepts, ontology, methods, = ethics and aesthetics, as well as to the nature of chemical explanation, the = relationship between chemistry and other sciences, historical aspects of chemistry, = sociology and linguistics of chemistry and educational aspects. The = special theme of ISPC 2011 will be the roots of Avogadro's hypothesis, its development and impact = on chemistry and related fields, as well as its implications and problems. = Another special topic of interest will be the the relationship between = mathematics and chemistry, its historical, development and the current state of this relationship which has given rise to the new chemical subfield of = mathematical chemistry.

The 2010 ISPC meeting was held at the University of Oxford and in all previous years has alternated = between North America and Europe. This year, (2011), the meeting is = taking place, for the first time, in Latin America, thanks to the importance that philosophy of chemistry has = gained in this part of the world. Let us make ISPC 2011 a meeting where = scholars from Europe and the Americas come together and a place where = the worldwide philosophy of chemistry community will strengthen its relationships.

Guillermo Restrepo, = Director
Interdisciplinary Research = Institute
Universidad= de Pamplona
Bogota = (Colombia)


Eric Scerri, The Periodic Table, Its Story and Its = Significance, Oxford University Press, 2007. http://www.oup.com/us/catalog/general/subject/Ch= emistry/?view=3Dusa&ci=3D9780195305739 

UCLA faculty = website: http://faculty.chemistry.ucla.edu/institution/personnel?perso= nnel_id=3D294334














= --Apple-Mail-55-132210484-- From owner-chemistry@ccl.net Wed Apr 13 14:20:00 2011 From: "Gerald Knizia knizia]~[theochem.uni-stuttgart.de" To: CCL Subject: CCL: DFT program for second derivatives using periodic boundaries and GTOs Message-Id: <-44361-110413141244-6521-IdwwST7Z5mJR9wy+WDCrRQ+/-server.ccl.net> X-Original-From: Gerald Knizia Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 13 Apr 2011 20:12:35 +0200 MIME-Version: 1.0 Sent to CCL by: Gerald Knizia [knizia]*[theochem.uni-stuttgart.de] On Wednesday 13 April 2011 15:40, Bernd Doser doser%avmatsim.de wrote: > I am searching for a DFT program, which has the ability to calculate > organic molecules considering following demands: > > - periodic boundary conditions, > - Gauss-type atomic orbitals, and > - analytically second derivatives with respect to cell parameters and > atomic positions. I'm not aware of any. (I'm not a expert in periodic DFT, however). But you should note that at least for molecular DFT there is little difference in performance between analytic second derivatives and numerical second derivatives (via finite differences of analytic gradients). Both approaches have the same scaling with system size, and the difference in prefactor is less than one order of magnitude in calculations of non-symmetric molecules (often much less). If you would settle for doing the 2nd derivatives numerically you could use CRYSTAL, which is GTO based and has analytic 1st derivatives. -- Gerald Knizia From owner-chemistry@ccl.net Wed Apr 13 15:45:00 2011 From: "Hao-Bo Guo guohaobo**gmail.com" To: CCL Subject: CCL:G: DFT program for second derivatives using periodic boundaries and GTOs Message-Id: <-44362-110413154252-15743-5eaDfcdjCptoThMd+YeF/A*server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=20cf307cfc82345c9904a0d2034f Date: Wed, 13 Apr 2011 15:42:44 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo*gmail.com] --20cf307cfc82345c9904a0d2034f Content-Type: text/plain; charset=ISO-8859-1 If GTO is necessary, Gaussian can do it: http://gaussian.com/g_tech/g_ur/k_pbc.htm Or, if plane wavefunction can be used, you can use VASP, CPMD, or NWChem etc... Hao-Bo Guo On Wed, Apr 13, 2011 at 2:12 PM, Gerald Knizia knizia]~[ theochem.uni-stuttgart.de wrote: > > Sent to CCL by: Gerald Knizia [knizia]*[theochem.uni-stuttgart.de] > On Wednesday 13 April 2011 15:40, Bernd Doser doser%avmatsim.de wrote: > > I am searching for a DFT program, which has the ability to calculate > > organic molecules considering following demands: > > > > - periodic boundary conditions, > > - Gauss-type atomic orbitals, and > > - analytically second derivatives with respect to cell parameters and > > atomic positions. > > I'm not aware of any. (I'm not a expert in periodic DFT, however). > > But you should note that at least for molecular DFT there is little > difference > in performance between analytic second derivatives and numerical second > derivatives (via finite differences of analytic gradients). Both approaches > have the same scaling with system size, and the difference in prefactor is > less than one order of magnitude in calculations of non-symmetric molecules > (often much less). > > If you would settle for doing the 2nd derivatives numerically you could use > CRYSTAL, which is GTO based and has analytic 1st derivatives. > -- > Gerald Knizia> > > --20cf307cfc82345c9904a0d2034f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable If GTO is necessary, Gaussian can do it:
http://gaussian.com/g_tech/g_ur/k_pbc.htm
Or,= if plane wavefunction can be used, you can use VASP, CPMD, or NWChem etc..= .

Hao-Bo Guo

On Wed, Apr 13, 2011 at 2:= 12 PM, Gerald Knizia knizia]~[= theochem.uni-stuttgart.de <owner-chemistry^ccl.net> wrote:

Sent to CCL by: Gerald Knizia [knizia]*[theochem.uni-stuttgart.de]
On Wednesday 13 April 2011 15:40, Bernd Doser doser%avmatsim.de wrote:
> I am searching for a DFT program, which has the ability to calculate > organic molecules considering following demands:
>
> - periodic boundary conditions,
> - Gauss-type atomic orbitals, and
> - analytically second derivatives with respect to cell parameters and<= br> > atomic positions.

I'm not aware of any. (I'm not a expert in periodic DFT, however).<= br>
But you should note that at least for molecular DFT there is little differe= nce
in performance between analytic second derivatives and numerical second
derivatives (via finite differences of analytic gradients). Both approaches=
have the same scaling with system size, and the difference in prefactor is<= br> less than one order of magnitude in calculations of non-symmetric molecules=
(often much less).

If you would settle for doing the 2nd derivatives numerically you could use=
CRYSTAL, which is GTO based and has analytic 1st derivatives.
--
Gerald Knizia



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--20cf307cfc82345c9904a0d2034f-- From owner-chemistry@ccl.net Wed Apr 13 16:43:00 2011 From: "Keith Refson krefson- -gmail.com" To: CCL Subject: CCL: DFT program for second derivatives using periodic boundaries and GTOs Message-Id: <-44363-110413164034-23820-fCMs9XPa4Cghd7bqLtWL5g{:}server.ccl.net> X-Original-From: Keith Refson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 13 Apr 2011 21:42:05 +0100 MIME-Version: 1.0 Sent to CCL by: Keith Refson [krefson.]-[.gmail.com] Dear Bernd On 13/04/11 14:40, Bernd Doser doser%avmatsim.de wrote: > Sent to CCL by: "Bernd Doser" [doser[]avmatsim.de] > Dear CCL users, > > I am searching for a DFT program, which has the ability to calculate organic molecules considering following demands: > > - periodic boundary conditions, > - Gauss-type atomic orbitals, and > - analytically second derivatives with respect to cell parameters and atomic positions. > > All comments are welcome. As another poster pointed out your set of requirements is so restrictive as (to my knowledge) to leave no codes satisfying them all. But easing the second or third of these will leave many highly capable codes. Have a look at http://www.psi-k.org/codes.shtml The translation from quantum chemical language into solid-state physics (the background of most periodic codes) of "analytic second derivatives" is "density functional perturbation theory" (DFPT). If you really mean that you want "analytic second derivatives with respect to cell parameters" to compute elastic constants the only code I know with that capability is Abinit. But it is just as useful to use a finite-strain approach for that calculation which is what CASTEP does. DFPT phonon calculations ("wrt atomic positions") are available in CASTEP, Quantum Espresso Abinit, but other codes can be used with external programs (phononpy, PHONON) to compute phonons using finite-displacement techniques. CRYSTAL has finite-displacement built in and so does not require an external phonon driver. The built-in approach, either with DFPT or Berry phase polarization will also give infrared absorptivity and spectra. Hope this helps focus your requirements. Keith Refson (A CASTEP developer) From owner-chemistry@ccl.net Wed Apr 13 18:11:01 2011 From: "Timothy Coleman tctcole6[A]gmail.com" To: CCL Subject: CCL:G: Polarized IR spectra Question Message-Id: <-44364-110413155717-24461-CpwzTMUwoxZHZ9wdnokStg::server.ccl.net> X-Original-From: "Timothy Coleman" Date: Wed, 13 Apr 2011 15:57:15 -0400 Sent to CCL by: "Timothy Coleman" [tctcole6() gmail.com] Dear CCL Subscribers, I would like to kindly ask you about simulating polarized IR spectra. Could anybody tell me how to use the informations delivered by Gaussian frequency outputs in order to predict the spectra in that form? Please forgive me this very naive question, but I am new in this matter and I wonder how to use the depolarization ratios. I suppose that it is trivial. I would really appreciate your help! Yours, Tim