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

-----owner-chemistry+psavita=3D=3Dcrlindia.com= (_)ccl.net wrote: -----

To: "Pundlik, Savita Sunil " <psavita(_)crlindia.com><= /a>
From: "Bilel Mansouri bilelmansouri80],[yahoo.fr" <owner-chemistry(_)= ccl.net>
Sent by: owner-chemistry+psav= ita=3D=3Dcrlindia.com(_)ccl.net
Date: 03/08/2011 08:25PM
Subject: CC= L:G: Problem with Gaussian 4 Au atom cluster calculations

<= /table>
=0D= =0D= =0D= =0D= =0D= =0D=
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From owner-chemistry@ccl.net Wed Mar 9 04:58:00 2011 From: "Eli Lam elizabeth.shlam*gmail.com" To: CCL Subject: CCL:G: Phosphorescence Message-Id: <-44087-110309045649-5567-Ub3JzeBAgFsxQFm5Y56opA|*|server.ccl.net> X-Original-From: "Eli Lam" Date: Wed, 9 Mar 2011 04:56:46 -0500 Sent to CCL by: "Eli Lam" [elizabeth.shlam]~[gmail.com] Hi all, I would like to ask if it is possible to predict the phosphorescence mechanism and wavelength for a molecule in gaussian03? Thanks! Best regards, Eli From owner-chemistry@ccl.net Wed Mar 9 06:12:01 2011 From: "John Simmie john.simmie]*[nuigalway.ie" To: CCL Subject: CCL:G: Anharmonicities Message-Id: <-44088-110309061100-23866-kkED8Vpic2zePE35rY/hUw++server.ccl.net> X-Original-From: "John Simmie" Date: Wed, 9 Mar 2011 06:10:58 -0500 Sent to CCL by: "John Simmie" [john.simmie*nuigalway.ie] Are there any scripts/tools/etc out there which can extract frequencies AND anharmonicities from the Gaussian-09 output file of a "Opt Freq=Anharm" job? John Simmie::Combustion Chemistry Centre::NUIG::Ireland From owner-chemistry@ccl.net Wed Mar 9 07:07:00 2011 From: "Sathya Perumal sathya[#]theochem.kth.se" To: CCL Subject: CCL:G: Phosphorescence Message-Id: <-44089-110309064245-24603-0mjyulirf3Zh8W4yEwMbzA###server.ccl.net> X-Original-From: Sathya Perumal Content-Type: multipart/alternative; boundary=00151744791ab8b71b049e0b391f Date: Wed, 9 Mar 2011 17:12:10 +0530 MIME-Version: 1.0 Sent to CCL by: Sathya Perumal [sathya[#]theochem.kth.se] --00151744791ab8b71b049e0b391f Content-Type: text/plain; charset=ISO-8859-1 Hi, Phosphorescence calculation is possible in DALTON, with response formalism for perturbation operator. http://www.kjemi.uio.no/software/dalton/ Sathya -- KTH, Stockholm On 9 March 2011 15:26, Eli Lam elizabeth.shlam*gmail.com < owner-chemistry * ccl.net> wrote: > > Sent to CCL by: "Eli Lam" [elizabeth.shlam]~[gmail.com] > Hi all, > > I would like to ask if it is possible to predict the phosphorescence > mechanism and wavelength for a molecule in gaussian03? Thanks! > > Best regards, > Eli> > > --00151744791ab8b71b049e0b391f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
=A0=A0=A0=A0 Phosphorescence calculation is possible in DALTON, with= response formalism for perturbation operator.

http://www.kjemi.uio.no/s= oftware/dalton/

Sathya

--
KTH, Stockholm
<= br>
On 9 March 2011 15:26, Eli Lam elizabeth.shla= m*gmail.com <owner-chemistry * ccl.net> = wrote:

Sent to CCL by: "Eli =A0Lam" [elizabeth.shlam]~[gmail.com]
Hi all,

I would like to ask if it is possible to predict the phosphorescence mechan= ism and wavelength for a molecule in gaussian03? =A0Thanks!

Best regards,
Eli

-=3D This is automatically added to each message by the mailing script =3D-=
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--00151744791ab8b71b049e0b391f-- From owner-chemistry@ccl.net Wed Mar 9 07:56:00 2011 From: "sobereva sobjubao]|[yahoo.com.cn" To: CCL Subject: CCL:G: Monitoring basis set linear dependence in Gaussian Message-Id: <-44090-110309030048-28578-Wr3QjpSTmyOYWRzmoYcD9Q-x-server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="0-719601895-1299657637=:66624" Date: Wed, 9 Mar 2011 16:00:37 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao[*]yahoo.com.cn] --0-719601895-1299657637=:66624 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello, Wu =A0 Look output file of gaussian carefully, you will find two terms named=A0"NB= asis" and "NBsUse", the former is the total number of basis functions, the = latter is the number of linearly independent basis functions ("NBsUse" may = be the abbreviation "The number of basis functions actually used"), their d= ifference is the number of basis functions eliminated by Gaussian. =A0 Tian Lu --- On Wed, 3/9/11, WU Yanbin wuyb02 ~ gmail.com = wrote: > From: WU Yanbin wuyb02 ~ gmail.com Subject: CCL:G: Monitoring basis set linear dependence in Gaussian To: "Lu, Tian " Date: Wednesday, March 9, 2011, 2:30 AM Dear All, As far as my understanding, to eliminate basis set linear dependence proble= m, Gaussian would automatically remove the basis functions with eigenvalue = less than some threshold in overlap matrix. Is there a keyword in Gaussian = to check how many (or better what) basis sets are eliminated? Thank you. Best, Yanbin =0A=0A=0A --0-719601895-1299657637=:66624 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

> I'm doing a (what I thought was si= mple) test job of four gold atoms(AU) molecules using B3LYP> and the 6-31G basis set
=0D=
my input file is
=0D=

=0D=
%chk=3DAU4.chk
# opt b3lyp/6-31g geom=3Dconnectivity

Ti= tle Card Required

0 1
Au
Au   =             &nbs= p; 1            = B1
Au         &= nbsp;       2     &nb= sp;        B2    1 &n= bsp;            A1 Au           &= nbsp;     1       &nb= sp;      B3    2   &n= bsp;          A2  &nb= sp;=0D= 3            &n= bsp; D1
=0D=

   B1        &nbs= p;    2.68562693
   B2    &n= bsp;        2.63550597
   B3=              2.7= 8182728
   A1        &n= bsp;   60.97439413
   A2     = ;      118.27669862
   D1  &= nbsp;          0.00000000
= =0D=

=0D=

I have the error message
=0D=

=0D=
--------------------------------------------------------------------- Rotational constants (GHZ):      0.2715100&= nbsp;     0.2715100      0.1357= 550
Standard basis: 3-21G (6D, 7F)
3-21G basis sets are on= ly available up to Xe.
Error termination via Lnk1e in C:\G03W\l301.= exe at Tue Mar 08 12:13:53 2011.
Job cpu time: 0 days 0= hours 0 minutes 1.0 seconds.
File lengths (MBytes):&nb= sp; RWF=3D     12 Int=3D      0= D2E=3D      0 Chk=3D     = 1 Scr=3D      1
=0D=
=0D=
=0D=
=0D=

  Any insight would be very helpful.

=0D=
Thanks!

Hello, Wu

Look output file of gaussian= carefully, you will find two terms named "NBasis" and "NBsUse", the f= ormer is the total number of basis functions, the latter is the number of l= inearly independent basis functions ("NBsUse" may be the abbreviation "The = number of basis functions actually used"), their difference is the number o= f basis functions eliminated by Gaussian.

Tian Lu

--- On Wed, 3/9/11, WU Yanbin wuyb02 ~ gmail.com <own= er-chemistry*ccl.net> wrote:

From: WU Yanbin wuyb02 ~ gmail.com <owner-chem= istry*ccl.net>
Subject: CCL:G: Monitoring basis set linear dependence= in Gaussian
To: "Lu, Tian " <sobjubao*yahoo.com.cn>
Da= te: Wednesday, March 9, 2011, 2:30 AM

Dear All,

As far as my understanding, to elim= inate basis set linear dependence problem, Gaussian would automatically rem= ove the basis functions with eigenvalue less than some threshold in overlap= matrix. Is there a keyword in Gaussian to check how many (or better what) = basis sets are eliminated?

Thank you.

Best,
Yanbin

=0A=0A=0A=0A=0A=0A=0A=0A --0-719601895-1299657637=:66624-- From owner-chemistry@ccl.net Wed Mar 9 08:32:00 2011 From: "Renier Dreyer renier.dreyer||crunchyard.com" To: CCL Subject: CCL: CP2K available on CrunchYard cluster Message-Id: <-44091-110309065751-9589-039jAoceO7lTQNhHDj/6YA++server.ccl.net> X-Original-From: "Renier Dreyer" Date: Wed, 9 Mar 2011 06:57:50 -0500 Sent to CCL by: "Renier Dreyer" [renier.dreyer]*[crunchyard.com] Hi all CrunchYard provides access to simulation software over the internet on a pay per use basis. CrunchYard would like to announce that CP2K has been added to the packages available on the high performance computing platform. These now include FEKO, OpenFOAM, SuperNEC and CP2K with more to follow. Registering an account is free on CrunchYard (www.crunchyard.com) and users will receive 20 free credits i.e. (20 CPU core hours) upon registration. Should you have any questions please feel free to contact me. Regards ------------------------------------------------------------ Dr. Renier Dreyer CEO CrunchYard BSc (Elec) Eng, PhD renier.dreyer[A]crunchyard.com Website: www.crunchyard.com ------------------------------------------------------------ From owner-chemistry@ccl.net Wed Mar 9 09:05:00 2011 From: "Ehsan Shakerzadeh ehsan_shakerzadeh * yahoo.com" To: CCL Subject: CCL: Mo5-2x in Gamess Message-Id: <-44092-110309085715-22954-dUCGwPz5JgwMk+ZhzLiDsQ**server.ccl.net> X-Original-From: "Ehsan Shakerzadeh" Date: Wed, 9 Mar 2011 08:57:12 -0500 Sent to CCL by: "Ehsan Shakerzadeh" [ehsan_shakerzadeh+*+yahoo.com] Dear All Is anybody know is it possible to use hybrid DFT method such as Mo5-2x in WinGAMESS 1 Oct 10 R1? If yes it is really appreciated to tell me how it is possible? Regards Ehsan From owner-chemistry@ccl.net Wed Mar 9 10:27:01 2011 From: "Visvaldas K. coyote_v2002*yahoo.com" To: CCL Subject: CCL: Mo5-2x in Gamess Message-Id: <-44093-110309102520-619-d/3SCY4FZw7ewJJJDPi/3A[*]server.ccl.net> X-Original-From: "Visvaldas K." Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 9 Mar 2011 07:25:12 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002-#-yahoo.com] Yes, it should be possible, via DFTTYP=M05-2X in $CONTRL card. Check the input description for available DFT types. Best regards, Vis --- On Wed, 3/9/11, Ehsan Shakerzadeh ehsan_shakerzadeh * yahoo.com wrote: > From: Ehsan Shakerzadeh ehsan_shakerzadeh * yahoo.com > Subject: CCL: Mo5-2x in Gamess > To: "Kairys, Visvaldas " > Date: Wednesday, March 9, 2011, 8:57 AM > > Sent to CCL by: "Ehsan� Shakerzadeh" > [ehsan_shakerzadeh+*+yahoo.com] > Dear All > Is anybody know is it possible to use hybrid DFT method > such as Mo5-2x in WinGAMESS 1 Oct 10 R1? > If yes it is really appreciated to tell me how it is > possible? > Regards > Ehsan > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the (!) sign. You > can also> > E-mail to subscribers: CHEMISTRY(!)ccl.net > or use: > � � �> > E-mail to administrators: CHEMISTRY-REQUEST(!)ccl.net > or use > � � �> � � �> � � �> > > From owner-chemistry@ccl.net Wed Mar 9 12:19:00 2011 From: "Stan van Gisbergen vangisbergen^^scm.com" To: CCL Subject: CCL:G: Phosphorescence Message-Id: <-44094-110309115359-24671-ljHEEbigM2/UplYohFRSBw-$-server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-37--740146264 Date: Wed, 9 Mar 2011 17:53:20 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Stan van Gisbergen [vangisbergen[A]scm.com] --Apple-Mail-37--740146264 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Dear Eli,=20 For phosphorescence in heavy elements, it is crucial to take into = account spin-orbit coupling.=20 ADF takes into account spin-orbit coupling self-consistently during the = SCF and also takes into account spin-orbit coupling during the = time-dependent DFT (TDDFT) calculation. This means ADF can predict transition dipole moments, oscillator = strengths, intensities, and radiative life times of excitations that are = forbidden in nonrelativistic, or scalar relativistic, methods.=20 Because the singlet and triplet states get mixed due to the spin-orbit = coupling, spin-forbidden transitions are no longer forbidden.=20 Because ADF uses spin-orbit coupling self-consistently during the SCF, = it also provides the Zero Field Splitting (ZFS) for the triplet levels.=20= This splitting can be seen already in a simple example on the diatomic = TlH in our tutorial on spin-orbit coupling: = http://www.scm.com/Doc/Doc2010/ADFGUI/ADFGUI_tutorial/page108.html The theory of the ADF implementation for Time-Dependent DFT calculation = is presented here in papers by Fan Wang, Tom Ziegler, and Erik van = Lenthe:=20 http://www.scm.com/Doc/Doc2010/ADF/ADFUsersGuide/page218.html and in = references 280 (faster perturbative, though less accurate, SO method = during TDDFT) and 182 (full SO during SCF and TDDFT) 280. F. Wang and T. Ziegler, A simplified relativistic time-dependent = density-functional theory formalism for the calculations of excitation = energies including spin-orbit coupling effect, Journal of Chemical = Physics 123, 154102 (2005) 182. F. Wang, T. Ziegler, E. van Lenthe, S.J.A. van Gisbergen and E.J. = Baerends, The calculation of excitation energies based on the = relativistic two-component zeroth-order regular approximation and = time-dependent density-functional with full use of symmetry. Journal of = Chemical Physics 122, 204103 (2005) This method in ADF has been applied successfully to predict = phosphorescent radiative lifetimes of series of molecules that are = important in OLEDs, such as Ir(ppy)3.=20 See this news item: http://www.scm.com/News/OLEDs.html We can send more detailed information with worked out examples on = request.=20 Some recent papers with ADF using this functionality:=20 PHYSICAL REVIEW B 83, 041105(R) (2011)=20 Relativistic effects in a phosphorescent Ir(III) complex A. R. G. Smith,1,2 M. J. Riley,2 S.-C. Lo,1,2 P. L. Burn,1,2 I. R. = Gentle,2 and B. J. Powell1,3,* DOI: 10.1103/PhysRevB.83.041105 High-Efficiency Blue and White Organic Light-Emitting Devices = Incorporating a Blue Iridium Carbene Complex By Hisahiro Sasabe,* Jun-ichi Takamatsu, Takao Motoyama, Soichi = Watanabe, Gerhard Wagenblast, Nicolle Langer, Oliver Molt, Evelyn Fuchs, = Christian Lennartz, and Junji Kido* Adv. Mater. 2010, 22, 5003=965007 DOI: 10.1002/adma.201002254 If you want to try this yourself with ADF, you can get a free trial from = www.scm.com/trial and ask us for the Ir(ppy)3 inputs for a quick start.=20= Best regards, Stan van Gisbergen SCM=20 Dr. S.J.A. van Gisbergen Chief Executive Officer Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands =20 vangisbergen[A]scm.com =20 http://www.scm.com T: +31-20-5987626 =20 F: +31-20-5987629 On Mar 9, 2011, at 10:56 AM, Eli Lam elizabeth.shlam*gmail.com wrote: >=20 > Sent to CCL by: "Eli Lam" [elizabeth.shlam]~[gmail.com] > Hi all, >=20 > I would like to ask if it is possible to predict the phosphorescence = mechanism and wavelength for a molecule in gaussian03? Thanks! >=20 > Best regards, > Eli >=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 --Apple-Mail-37--740146264 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 Dear = Eli,

For phosphorescence in heavy elements, it = is crucial to take into account spin-orbit coupling.
ADF = takes into account spin-orbit coupling self-consistently during the SCF = and also takes into account spin-orbit coupling during the = time-dependent DFT (TDDFT) calculation.
This means ADF can = predict transition dipole moments, oscillator strengths, intensities, = and radiative life times of excitations that are forbidden in = nonrelativistic, or scalar relativistic, = methods.
Because the singlet and triplet states get = mixed due to the spin-orbit coupling, spin-forbidden transitions are no = longer forbidden.
Because ADF uses spin-orbit coupling = self-consistently during the SCF, it also provides the Zero Field = Splitting (ZFS) for the triplet levels.
This splitting = can be seen already in a simple example on the diatomic TlH in our = tutorial on spin-orbit coupling: http://www.scm.com/Doc/Doc2010/ADFGUI/ADFGUI_tutorial/page108.html

The theory of the ADF implementation for = Time-Dependent DFT calculation is presented here in papers by Fan Wang, = Tom Ziegler, and Erik van Lenthe:
htt= p://www.scm.com/Doc/Doc2010/ADF/ADFUsersGuide/page218.html and = in references 280 (faster perturbative, though less accurate, SO method = during TDDFT) and 182 (full SO during SCF and TDDFT)
280. F. Wang = and T. Ziegler, A simplified relativistic time-dependent = density-functional theory formalism for the calculations of excitation = energies including spin-orbit coupling effect, Journal of = Chemical Physics 123, 154102 (2005)
182. F. Wang, = T. Ziegler, E. van Lenthe, S.J.A. van Gisbergen and E.J. = Baerends, The calculation of excitation energies based on the = relativistic two-component zeroth-order regular approximation and = time-dependent density-functional with full use of symmetry. Journal of = Chemical Physics 122, 204103 = (2005)

This method in ADF has been = applied successfully to predict phosphorescent radiative lifetimes of = series of molecules that are important in OLEDs, such as = Ir(ppy)3.
See this news item: http://www.scm.com/News/OLEDs.= html
We can send more detailed information with worked out = examples on request.

Some recent papers = with ADF using this functionality:
PHYSICAL REVIEW B = 83, 041105(R) (2011)
Relativistic effects in a phosphorescent Ir(III) = complex
M. J. Riley,S.-C. Lo,P. L. Burn,I. R. Gentle,and B. J. Powell
High-Efficiency = Blue and White Organic Light-Emitting Devices Incorporating a Blue = Iridium Carbene Complex
By Hisahiro = Sasabe,* Jun-ichi Takamatsu, Takao Motoyama, Soichi Watanabe, Gerhard = Wagenblast, Nicolle Langer, Oliver Molt, Evelyn Fuchs, Christian = Lennartz, and Junji Kido*
DOI: = 10.1002/adma.201002254

www.scm.com/trial and ask us = for the Ir(ppy)3 inputs for a quick = start.

Bes= t regards,
Stan van = Gisbergen
SCM

Dr. S.J.A. van Gisbergen
Chief Executive Officer
Scientific Computing & = Modelling NV
Theoretical = Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands   = =
vangisbergen[A]scm.com
http://www.scm.com
T: +31-20-5987626 =
F: = +31-20-5987629

On Mar = 9, 2011, at 10:56 AM, Eli Lam elizabeth.shlam*gmail.com wrote:

Sent to CCL by: "Eli Lam" = [elizabeth.shlam]~[gmail.com]
Hi all,

I would like to ask if = it is possible to predict the phosphorescence mechanism and wavelength = for a molecule in gaussian03? Thanks!

Best = regards,
Eli

-=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
the strange characters on = the top line to the [A] sign. You can also
look up the X-Original-From: = line in the mail header.

E-mail to subscribers: CHEMISTRY[A]ccl.net or use:
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     http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message
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If your mail bounces = > from CCL with 5.7.1 error, check:
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= --Apple-Mail-37--740146264-- From owner-chemistry@ccl.net Wed Mar 9 12:54:00 2011 From: "Hyunbok Lee mutebeat**gmail.com" To: CCL Subject: CCL:G: energy splitting calculation in dimer using Gaussian Message-Id: <-44095-110309114314-18894-zAtfsLsAXu3fKNehdoFjMw . server.ccl.net> X-Original-From: "Hyunbok Lee" Date: Wed, 9 Mar 2011 11:43:11 -0500 Sent to CCL by: "Hyunbok Lee" [mutebeat~!~gmail.com] Dear all, I try to calculate the hole transfer integrals through taking half of difference between HOMO and HOMO-1 energy levels with Koopmans' theorem in dimer. I'm using Gaussian 09W. If the monomer has an odd number of electrons(spin multiplicity=2), the dimer has an even number of electrons(spin multiplicity=1). In this case, the hole transfer integrals increase as they become distant(simply I assume that they are situated cofacially). All other energy levels of dimer go as thats of monomer (and doubly degenerated) but HOMO (and LUMO) level shifts far from HOMO-1 (and LUMO+1) as the dimer become distant. Generally, the hole transfer integral decreases exponentially as the distance of dimer increases. Therefore, I think it is not reasonable. Is there a way to solve the above problem? Thanks in advance. Best regards, H. Lee From owner-chemistry@ccl.net Wed Mar 9 15:21:00 2011 From: "Arun Manna arun.manna17-$-gmail.com" To: CCL Subject: CCL: How to get band diagram in g09? Message-Id: <-44096-110309130657-13486-pzYVOMTxrbtVkkD1ukl2+g,+,server.ccl.net> X-Original-From: Arun Manna Content-Type: multipart/alternative; boundary=0016e6434bd64de255049e108e3b Date: Wed, 9 Mar 2011 23:34:10 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Manna [arun.manna17|-|gmail.com] --0016e6434bd64de255049e108e3b Content-Type: text/plain; charset=ISO-8859-1 Dear All, Could anyone please tell me how do I plot band structure for graphene using g09? I have successfully done a periodic geometry optimization of 2 atom unit cell of graphene. Now I want to plot the band diagram for this system along the various high symmetric k-points (e.g; Gamma-->M--->K). Even if I don't know how do I specify k-path along these hight symmetric k-points in Brillouin zone. Could anybody help me to solve this problem? Thanks in advance Best regards, Arun --0016e6434bd64de255049e108e3b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

=A0Dear All,

=A0=A0=A0 Could = anyone please tell me how do I plot band structure for graphene using g09?<= br>=A0=A0=A0 I have successfully done a periodic geometry optimization of 2= atom unit cell of graphene.
=A0=A0=A0 Now I want to plot the band diagram for this system along the var= ious high symmetric k-points
=A0=A0=A0 (e.g; Gamma-->M--->K).
=A0=A0=A0 Even if I don't kno= w how do I specify k-path along these hight symmetric k-points in Brillouin= zone.
=A0 =A0=A0
=A0=A0=A0 Could anybody help me to solve this prob= lem?
=A0=A0=A0
=A0=A0=A0 Thanks in advance

=A0=A0 Best regards,
=A0=A0 Arun

--0016e6434bd64de255049e108e3b-- From owner-chemistry@ccl.net Wed Mar 9 15:55:01 2011 From: "Arun Manna arunmanna|*|jncasr.ac.in" To: CCL Subject: CCL: How to get band diagram in g09? Message-Id: <-44097-110309122553-31398-rzrP7fV738CrcikYzZXUPg[a]server.ccl.net> X-Original-From: Arun Manna Content-Type: multipart/alternative; boundary=0016e6434bd67f39fa049e0ffb24 Date: Wed, 9 Mar 2011 22:53:07 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Manna [arunmanna(~)jncasr.ac.in] --0016e6434bd67f39fa049e0ffb24 Content-Type: text/plain; charset=ISO-8859-1 Dear All, Could anyone please tell me how do I plot band structure for graphene using g09? I have successfully done a periodic geometry optimization of 2 atom unit cell of graphene. Now I want to plot the band diagram for this system along the various high symmetric k-points (e.g; Gamma-->M--->K). Even if I don't know how do I specify k-path along these hight symmetric k-points in Brillouin zone. Could anybody help me to solve this problem? Thanks in advance Best regards, Arun --0016e6434bd67f39fa049e0ffb24 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
=A0Dear All,

=A0=A0=A0 Could anyone please tell me how do I plot= band structure for graphene using g09?
=A0=A0=A0 I have successfully do= ne a periodic geometry optimization of 2 atom unit cell of graphene.
=A0= =A0=A0 Now I want to plot the band diagram for this system along the variou= s high symmetric k-points
=A0=A0=A0 (e.g; Gamma-->M--->K).
=A0=A0=A0 Even if I don't kno= w how do I specify k-path along these hight symmetric k-points in Brillouin= zone.
=A0 =A0=A0
=A0=A0=A0 Could anybody help me to solve this prob= lem?
=A0=A0=A0
=A0=A0=A0 Thanks in advance

=A0=A0 Best regards,
=A0=A0 Arun
--0016e6434bd67f39fa049e0ffb24-- From owner-chemistry@ccl.net Wed Mar 9 18:09:00 2011 From: "=?ISO-8859-1?Q?Jordi_Vill=E0_i_Freixa?= jordi.villafreixa===gmail.com" To: CCL Subject: CCL:G: cbs-qb3 in gamess Message-Id: <-44098-110309043042-1505-XZqFtf6H7YXnhN6v3mL74w^_^server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jordi_Vill=E0_i_Freixa?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 9 Mar 2011 10:30:34 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jordi_Vill=E0_i_Freixa?= [jordi.villafreixa- -gmail.com] I would appreciate if somebody can provide an example of the use of cbs-qb3 in GAMESS(US). This is, as I understand cbs-qb3 is not implemented as a standalone method itself like Gaussian has, I'd like to have a neat example on how to build the different steps in gamess. Thanks in advance Jordi -- -- Jordi Vill� i Freixa Computational Biochemistry and Biophysics lab Research Program on Biomedical Informatics (GRIB) - IMIM/UPF Parc de Recerca Biom�dica de Barcelona C/ Doctor Aiguader, 88; 08003 Barcelona (Spain) Tel: +34 93 316 0504 // Fax: +34 93 316 0550 e-mail: jvilla : imim.es http://cbbl.imim.es From owner-chemistry@ccl.net Wed Mar 9 23:54:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira|a|ist.utl.pt" To: CCL Subject: CCL:G: How to get band diagram in g09? Message-Id: <-44099-110309171448-4286-4WezsA1tG/jCk9oyTNWsyg(a)server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/alternative; boundary="------------070009070909040702050607" Date: Wed, 09 Mar 2011 23:14:25 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira!A!ist.utl.pt] This is a multi-part message in MIME format. --------------070009070909040702050607 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit You can get band structures from Gaussian using the following iop key IOP(5/103=N) where N can take these values: (Number of occupied and virtual orbitals to print for each k-point.) -1Default of 5 occupieds and 5 virtuals. 0Default is 5 if printing turned up; otherwise 0. NN occupieds and N virtuals. this will give you the list of energy eigenvalues per k point. The energy units are eV and you should be able to plot them using common excel features. The k point mapping should be self evident. Then just excel to plot them using the output file. On 09-03-2011 19:04, Arun Manna arun.manna17-$-gmail.com wrote: > > Dear All, > > Could anyone please tell me how do I plot band structure for > graphene using g09? > I have successfully done a periodic geometry optimization of 2 > atom unit cell of graphene. > Now I want to plot the band diagram for this system along the > various high symmetric k-points > (e.g; Gamma-->M--->K). > Even if I don't know how do I specify k-path along these hight > symmetric k-points in Brillouin zone. > > Could anybody help me to solve this problem? > > Thanks in advance > > Best regards, > Arun > > > > -- Nuno A. G. Bandeira, AMRSC Departamento de Qu�mica F�sica i Inorg�nica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.l� Domingo 43007 Tarragona - SPAIN -- --------------070009070909040702050607 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit You can get band structures from Gaussian using the following iop key
IOP(5/103=N) where N can take these values:
(Number of occupied and virtual orbitals to print for each k-point.)

-1                Default of 5 occupieds and 5 virtuals.
0                  Default is 5 if printing turned up; otherwise 0.
N                 N occupieds and N virtuals.

this will give you the list of energy eigenvalues per k point. The energy units are eV and you should be able to plot them using common excel features. The k point mapping should be self evident.

Then just excel to plot them using the output file.

On 09-03-2011 19:04, Arun Manna arun.manna17-$-gmail.com wrote:

Dear All,

    Could anyone please tell me how do I plot band structure for graphene using g09?
    I have successfully done a periodic geometry optimization of 2 atom unit cell of graphene.
    Now I want to plot the band diagram for this system along the various high symmetric k-points
    (e.g; Gamma-->M--->K).
    Even if I don't know how do I specify k-path along these hight symmetric k-points in Brillouin zone.

    Could anybody help me to solve this problem?

    Thanks in advance

   Best regards,
   Arun

-- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN --
--------------070009070909040702050607--