From owner-chemistry@ccl.net Wed Apr 17 09:24:01 2013 From: "Fedor Goumans goumans+*+scm.com" To: CCL Subject: CCL: ADF 2013 modeling suite released Message-Id: <-48570-130417091359-3765-MmidQXK+hcnisbdZze8wDg.:.server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="------------060903020503040105080300" Date: Wed, 17 Apr 2013 15:13:23 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans . scm.com] This is a multi-part message in MIME format. --------------060903020503040105080300 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear CCL subscribers, SCM proudly announces the ADF 2013 modeling suite, featuring new functionality, speed-ups, and other improvements. Non-licensees are encouraged to try out our new release free of charge: www.scm.com/trial Our demo installs out-of-the-box in parallel on popular Linux, Windows, and Mac OS platforms and is fully functional for all our modules (ADF: molecular DFT, BAND: periodic DFT, DFTB and MOPAC2012: semi-empirical, ReaxFF: reactive MD, COSMO-RS: fluid thermodynamics). An excellent graphical interface facilitates easy job creation, visualization, and (cross-platform) analysis. A snapshot of new features in the 2013 release: -ADF: Becke grid, range-separated hybrids, TDDFT improvements -BAND: speed-ups, GLLB-sc for band gaps, effective mass for band transport -DFTB: D3-BJ dispersion corrections, pDOS, 3OB parameters -ReaxFF: better parallel scaling, force-bias Monte Carlo accelerated dynamics More details: http://www.scm.com/News/ADF2013.html Apologies if you receive our release announcements in multiple mailing lists. With kind regards, Fedor Goumans, on behalf of the SCM team. -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail:goumans..scm.com http://www.scm.com --------------060903020503040105080300 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

Dear CCL subscribers,

 

SCM proudly announces the ADF 2013 modeling suite, featuring new functionality, speed-ups, and other improvements. Non-licensees are encouraged to try out our new release free of charge: www.scm.com/trial

 

Our demo installs out-of-the-box in parallel on popular Linux, Windows, and Mac OS platforms and is fully functional for all our modules (ADF: molecular DFT, BAND: periodic DFT, DFTB and MOPAC2012: semi-empirical, ReaxFF: reactive MD, COSMO-RS: fluid thermodynamics).

An excellent graphical interface facilitates easy job creation, visualization, and (cross-platform) analysis.

 

A snapshot of new features in the 2013 release:

-        ADF: Becke grid, range-separated hybrids, TDDFT improvements

-        BAND: speed-ups, GLLB-sc for band gaps, effective mass for band transport

-        DFTB: D3-BJ dispersion corrections, pDOS, 3OB parameters

-        ReaxFF: better parallel scaling, force-bias Monte Carlo accelerated dynamics

 

More details: http://www.scm.com/News/ADF2013.html

 

Apologies if you receive our release announcements in multiple mailing lists.

 

With kind regards,

 

Fedor Goumans, on behalf of the SCM team.

 

-- 
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
F +31 20 598 7629
E-mail: goumans..scm.com
http://www.scm.com
--------------060903020503040105080300-- From owner-chemistry@ccl.net Wed Apr 17 09:59:00 2013 From: "Devendra Mani devdmani10%a%gmail.com" To: CCL Subject: CCL:G: Scanning potential energy along a normal mode Message-Id: <-48571-130417093212-7764-bniWTpVFjQO1r4uIOKlL3g|a|server.ccl.net> X-Original-From: Devendra Mani Content-Type: multipart/alternative; boundary=089e013c6ab00abe7c04da8e8310 Date: Wed, 17 Apr 2013 19:02:05 +0530 MIME-Version: 1.0 Sent to CCL by: Devendra Mani [devdmani10() gmail.com] --089e013c6ab00abe7c04da8e8310 Content-Type: text/plain; charset=ISO-8859-1 Dear CCLers, I want to scan potential energy along a particular normal mode of vibration . Is there anyway to do it using Gaussian or any other software ? Any kind of suggestions would be highly appreciated. Thanks, Devendra --089e013c6ab00abe7c04da8e8310 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCLers,
=A0=A0 I want to sca= n potential energy along a particular normal mode of vibration . Is there a= nyway to do it using Gaussian or any other software ?
Any kind of= suggestions would be highly appreciated.

Thanks,

Devendra

--089e013c6ab00abe7c04da8e8310-- From owner-chemistry@ccl.net Wed Apr 17 11:27:00 2013 From: "Marcel Swart marcel.swart]![icrea.cat" To: CCL Subject: CCL:G: Scanning potential energy along a normal mode Message-Id: <-48572-130417112301-8290-hzIxGyDCgf9yOJov+7Aikw*o*server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_1E3BBAF4-F19B-4572-85FD-CBBCD3B663F5" Date: Wed, 17 Apr 2013 17:22:46 +0200 Mime-Version: 1.0 (Mac OS X Mail 6.3 \(1503\)) Sent to CCL by: Marcel Swart [marcel.swart^^icrea.cat] --Apple-Mail=_1E3BBAF4-F19B-4572-85FD-CBBCD3B663F5 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 ADF does this automatically for imaginary frequencies, and with the SCANFREQ you can set the range (in cm-1) for which vibrations you want to scan. http://www.scm.com/Doc/Doc2012/ADF/ADFUsersGuide/page130.html On Apr 17, 2013, at 15:32 , Devendra Mani devdmani10%a%gmail.com = wrote: > Dear CCLers,=20 > I want to scan potential energy along a particular normal mode of = vibration . Is there anyway to do it using Gaussian or any other = software ?=20 > Any kind of suggestions would be highly appreciated.=20 >=20 > Thanks,=20 >=20 > Devendra=20 >=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart _ icrea.cat marcel.swart _ udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_1E3BBAF4-F19B-4572-85FD-CBBCD3B663F5 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 ADF = does this automatically for imaginary frequencies,
and with the = SCANFREQ you can set the range (in cm-1)
for which vibrations = you want to scan.
<= br>
On Apr 17, 2013, at 15:32 , Devendra Mani devdmani10%a%gmail.com <owner-chemistry _ ccl.net> = wrote:

Dear CCLers, =
   I want to scan potential energy along a = particular normal mode of vibration . Is there anyway to do it using = Gaussian or any other software ?
Any kind of suggestions would = be highly appreciated.

Thanks,

Devendra



=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. = Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica = Computacional i Cat=E0lisi
Universitat de Girona

Facultat de = Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart _ icrea.cat
marce= l.swart _ udg.edu
web
http://www.marcelswart.eu

vCard
addressbook://www.mar= celswart.eu/MSwart.vcf
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

= --Apple-Mail=_1E3BBAF4-F19B-4572-85FD-CBBCD3B663F5-- From owner-chemistry@ccl.net Wed Apr 17 13:21:00 2013 From: "Jens Spanget-Larsen spanget**ruc.dk" To: CCL Subject: CCL:G: SV: CCL:G: Scanning potential energy along a normal mode Message-Id: <-48573-130417131352-15423-GquqI7/oWw6SJulhkwRSVg- -server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F674423BD4F8CMBX4adrucdk_" Date: Wed, 17 Apr 2013 17:13:43 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget . ruc.dk] --_000_A94E15A372E6194CA8719D62642F674423BD4F8CMBX4adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Devandra, I do not think Gaussian has a procedure to do this. Some time ago I perform= ed analyses of the so-called bell-clapper vibrational mode of 1,6,6a-trithi= apentalene by scanning along the normal coordinate. The energy was calculat= ed for a series of points corresponding to displacement of the nuclei along= the coordinate. You can find the results and some relationships in: Spange= t-Larsen & Andersen, PCCP 3, 908-16 (2001). Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget##ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ ________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk##ccl.net [owner-chemistry+spanget= =3D=3Druc.dk##ccl.net] p=E5 vegne af Devendra Mani devdmani10%a%gmail.com [o= wner-chemistry##ccl.net] Sendt: 17. april 2013 15:32 Til: Jens Spanget-Larsen Emne: CCL:G: Scanning potential energy along a normal mode Dear CCLers, I want to scan potential energy along a particular normal mode of vibrat= ion . Is there anyway to do it using Gaussian or any other software ? Any kind of suggestions would be highly appreciated. Thanks, Devendra --_000_A94E15A372E6194CA8719D62642F674423BD4F8CMBX4adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Devandra,

I do not think Gaussian has a procedure to do this. Some time ago I perf= ormed analyses of the so-called bell-clapper vibrational mode of 1,6,6a-tri= thiapentalene by scanning along the normal coordinate. The energy was = calculated for a series of points corresponding to displacement of the nuclei along the coordinate. You can find the = results and some relationships in: Spanget-Larsen & Andersen, PCCP= 3, 908-16 (2001).

Jens >--<

 

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

  JENS SPANGET-LARSEN   &= nbsp;     Office:      +45= 4674 2710

  Dept. of Science (18.1)  &nb= sp;  Fax:         +45 4674= 3011

  Roskilde University   &= nbsp;     Mobile:      +45= 2320 6246

  P.O.Box 260    &nb= sp;            E-Mai= l:     spanget##ruc.dk

  DK-4000 Roskilde, Denmark   = http://www.ruc.dk/~spanget

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

 

Fra: owner-chemistry+spanget=3D=3Druc.= dk##ccl.net [owner-chemistry+spanget=3D=3Druc.dk##ccl.net] p=E5 vegne af = Devendra Mani devdmani10%a%gmail.com [owner-chemistry##ccl.net]
Sendt: 17. april 2013 15:32
Til: Jens Spanget-Larsen
Emne: CCL:G: Scanning potential energy along a normal mode

Dear CCLers,
   I want to scan potential energy along a particular normal mode= of vibration . Is there anyway to do it using Gaussian or any other softwa= re ?
Any kind of suggestions would be highly appreciated.

Thanks,

Devendra

--_000_A94E15A372E6194CA8719D62642F674423BD4F8CMBX4adrucdk_--