From owner-chemistry@ccl.net Fri Oct 16 00:41:00 2009 From: "Heather Carlson carlsonh- -umich.edu" To: CCL Subject: CCL: CSAR 2010 Workshop RESCHEDULED to the Fall ACS in Boston Message-Id: <-40474-091016003801-14478-GEcRoDcxk3esp/mdQRMMMQ#%#server.ccl.net> X-Original-From: "Heather Carlson" Date: Fri, 16 Oct 2009 00:37:57 -0400 Sent to CCL by: "Heather Carlson" [carlsonh,+,umich.edu] CSAR 2010 BENCHMARK EXERCISE AND WORKSHOP (http://www.csardock.org/MainContent.jsp?page=include/csar-2010workshop.jsp) ***The new, improved dataset is now available on the website!*** To encourage more participation, the deadline for submitting scores has been greatly extended (Jan 18th, 2010) and the Workshop has been moved back to the *FALL* ACS MEETING IN *BOSTON* (Aug 22-26, 2010). Another reason to extend the deadline is that we have released an improved dataset with a more complete system setup. We've received feedback that the setup expected for the first version was too time consuming. It had distracted participants from concentrating their efforts on novel scoring techniques. Longer, more involved approaches could not be pursued. Our remediation should facilitate our ultimate goal to bring people together and discuss improvements in scoring functions. Expensive approaches are more tractable now, and our improved dataset is a more appropriate common ground for comparing approaches. Furthermore, this remediation has introduced more stringent requirements for including complexes in the dataset. We have eliminated structures that may be less appropriate for a benchmark due to uncertainty in the ligand or binding site. This was accomplished by adopting new criteria for assessing the electron density, crystal contacts, roles of additives, etc. Thank you to Greg Warren and Matt Geballe of OpenEye for their input; we could not have done this without their extensive help! We also appreciate excellent suggestions of how to improve the dataset from C. Kalyanaraman and Matt Jacobson of UCSF, Traian Sulea of NRC Canada, and Guosheng Wu of Vitae Pharmaceuticals. Best regards, Heather Carlson, Director of CSAR (www.CSARdock.org) -- Heather A. Carlson, Ph.D. Associate Professor of Medicinal Chemistry, College of Pharmacy Associate Professor of Chemistry, College of LSA University of Michigan, Ann Arbor From owner-chemistry@ccl.net Fri Oct 16 03:59:01 2009 From: "Marcel Swart marcel.swart_._icrea.es" To: CCL Subject: CCL: B2PLYP-D Message-Id: <-40475-091016035542-27832-2KJSg84hV53WOP19UJg3cw!^!server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Fri, 16 Oct 2009 09:49:09 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart^icrea.es] I do not know how important the basis set is, but I assume it will have a larger impact than in normal DFT; one uses after all MP2, which is known to be much more basis-set dependent than DFT. (because B2PLYP uses only a portion of it, and based on DFT orbitals I think, the effect could be much less dramatic I expect). B3LYP does not work well for weak interactions, and I don't know if B2PLYP really improves on that. What I do know, is that B2PLYP is computationally much more demanding (because of the inclusion of MP2). Quoting "Alexander Hoepker achoepker,gmail.com" : > > Sent to CCL by: Alexander Hoepker [achoepker:_:gmail.com] > I have been using B3LYP with a 6-31G(d) basis set in the past but am > now considering to switch over to the double hybrid DFT functional > B2PLYP, perhaps with a dispersion correction (B2PLYP-D). I am working > on 1st row only organic molecules with up to 35 non-hydrogen atoms. > > Grimme notes that B2PLYP should be used with a good polarization basis > set such as TZVP or even QZVP. This strikes me as very expensive for a > geometry optimization; but perhaps a simple Pople basis set would be > sufficient for a geometry optimization and a more elaborate basis set > could then be used for the frequency calculation. In other words. This > leads me to two questions: > > (1) Do I forfeit the accuracy of B2PLYP with a basis set such as 6-31G(d)? > (2) Is there a big advantage of B2PLYP over B3LYP with respect to geometry= . > (3) Is B2PLYP (or B2PLYP-D) computationally more demanding than B3LYP > with the same basis set? > > I apologize if these questions are rather mondane but as an organic > chemist the field of computational chemistry is often bewildering. > > With best regards, > Alex > > > > -=3D This is automatically added to each message by the mailing script =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=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart]|[icrea.es marcel.swart]|[udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =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 From owner-chemistry@ccl.net Fri Oct 16 06:15:01 2009 From: "Stefan Grimme grimmes###uni-muenster.de" To: CCL Subject: CCL: B2PLYP-D Message-Id: <-40476-091016040752-31674-GXd3g6YL4eMYhySJiD8v4Q- -server.ccl.net> X-Original-From: "Stefan Grimme" Date: Fri, 16 Oct 2009 04:07:48 -0400 Sent to CCL by: "Stefan Grimme" [grimmes\a/uni-muenster.de] Dear Alexander, good questions that I will try to answer: ad 1) Due to the non-local virtual-orbital dependent term in B2PLYP the basis set requirements a higher than for (hybrid)-GGAs. However, I would strongly recommend also in these cases to use doubly polarized triple-zeta type sets at least. I would consider an B2PLYP/6-31g* type calculation as almost useless. ad 2) The B2PLYP structures are on average slightly better than with hybrids but in "normal" cases this does deserve the much higher computational cost for the B2PLYP gradient (that is also not available in all packages). This is different for energies for which the extra computational cost is clearly worthwhile. Our default is single point B2PLYP-D/TZVPP or QZVP on GGA-D or hybrid GGA-D structures. There are, however, also difficult cases where B2PLYP(-D) structures are much better (e.g. polyenes). ad 3) its more expensive due to the extra PT2 (MP2-like) term. If this is computed conventionally, B2PLYP is for larger systems much more costly than B3LYP. However, for RI (density fitting) approximations that I would strongly recommend, the extra term is negligible up to about 1000 Bfs. The time for the RI-MP2 step becomes significant in the range 2000-3000 Bfs. As far as I know, RI-B2PLYP would be possible with ORCA, TURBOMOLE, MOLPRO and QCHEM. The -D correction ist for free! Hope this helps Stefan Sent to CCL by: Alexander Hoepker [achoepker:_:gmail.com] I have been using B3LYP with a 6-31G(d) basis set in the past but am now considering to switch over to the double hybrid DFT functional B2PLYP, perhaps with a dispersion correction (B2PLYP-D). I am working on 1st row only organic molecules with up to 35 non-hydrogen atoms. Grimme notes that B2PLYP should be used with a good polarization basis set such as TZVP or even QZVP. This strikes me as very expensive for a geometry optimization; but perhaps a simple Pople basis set would be sufficient for a geometry optimization and a more elaborate basis set could then be used for the frequency calculation. In other words. This leads me to two questions: (1) Do I forfeit the accuracy of B2PLYP with a basis set such as 6-31G(d)? (2) Is there a big advantage of B2PLYP over B3LYP with respect to geometry. (3) Is B2PLYP (or B2PLYP-D) computationally more demanding than B3LYP with the same basis set? From owner-chemistry@ccl.net Fri Oct 16 07:58:01 2009 From: "Tobias Schwabe tobba__uni-muenster.de" To: CCL Subject: CCL: B2PLYP-D Message-Id: <-40477-091016072422-5249-VuoLzDvpiTG3C5WXY7inMQ * server.ccl.net> X-Original-From: Tobias Schwabe Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 16 Oct 2009 12:22:01 +0200 MIME-Version: 1.0 Sent to CCL by: Tobias Schwabe [tobba===uni-muenster.de] Dear Alexander, dear all, when considering a geometry optimization with B2PLYP or B2PLYP-D at least a triple-zeta basis set is needed. Otherwise you won't profit from the higher accuracy and will only spend lot of computer time. Anyway, a triple-zeta basis is always a good choice for geometry optimizations. You get more accurate results with a GGA and a larger basis (that can be computed very efficiently with density fitting) than with a hybrid and a too small basis (say, 6-31G(*)). My recommendations are: - for large (organic) molecules use a GGA + dispersion correction and, e.g., the TZVP basis set - if your molecule is less well-behaved (charged, prone to a delocalization error, ...) use a hybrid + dispersion correction and, e.g., the TZVP basis - for more accurate energies make single point energy calculations with B2PLYP-D and at least a triple-zeta basis set (there are very efficient codes with density fitting for the hybrid and the perturbation part of the calculation so that large basis sets can be handled very efficiently) - only if you have a kind of pathological geometry parameter you might want to use B2PLYP-D for optimization Best regards, Tobias From owner-chemistry@ccl.net Fri Oct 16 11:20:01 2009 From: "Amir Taghavi amirtaghavi(_)khayam.ut.ac.ir" To: CCL Subject: CCL: OPLS force field for simulation of carbon nanotubes? Message-Id: <-40478-091016111742-7612-m8lXXb/GjNTeJzAkirBL3w+*+server.ccl.net> X-Original-From: "Amir Taghavi" Date: Fri, 16 Oct 2009 11:17:38 -0400 Sent to CCL by: "Amir Taghavi" [amirtaghavi!^!khayam.ut.ac.ir] Hi, is this possibility to use OPLS force field for MD simulations of carbon nanotubes,namely we define the intra and inter molecular potentials of systems containing CNTs??? Sincerely From owner-chemistry@ccl.net Fri Oct 16 12:32:01 2009 From: "Milla Kopec ozero22-*-yahoo.co.uk" To: CCL Subject: CCL:G: RMSF from gaussian Normal Modes Message-Id: <-40479-091016102735-32213-WFClny3615vpaWI5NX71kg]~[server.ccl.net> X-Original-From: "Milla Kopec" Date: Fri, 16 Oct 2009 10:27:32 -0400 Sent to CCL by: "Milla Kopec" [ozero22*|*yahoo.co.uk] Dear all, DOES ANYONE KNOW HOW TO CALCULATE THE RMSF OF AN ATOM FROM GAUSSIAN03 NORMAL COORDINATES? I have done a frequency calculation on a medium sized molecule in Gaussian03. I am interested in the motion of a specific hydrogen atom (H1) in my system and would like to identify which normal modes leads to the greatest displacement of this atom. I understand from an earlier post that the eigenvectors in Gaussian are in units of distance (without mass weighting) and are normalised to one unit of distance. Therefore comparing the magnitude of the H1 cartesian displacement vector across different normal modes would be fruitless. I thought the best course of action would be to calculate and compare the RMSF of H1 across different normal modes to find the one which gives the biggest RMSF. So far I have found two formulae to do this. Formula 1: = KbT * |a(ik)|^2/omega^2 Where a(ik) is the vector of the projection of the ith normal mode with the frequency omega(i) on the Cartesian components of the displacement vector for the kth atom. AND A SLIGHTLY MODIFIED VERSION Formula 2: = [KbT/ m(k)omega^2]* |a(ik)|^2 Where m(i) is the mass of k. I am quite confused by the implications of the dimensionless units used by gaussian for normal coordinate. In the first formula, to ensure units of m^2 for RMSF, a(ik) must be dimensionless - does this mean that the gaussian displacement vectors can be used without modification e.g. 1 A Frequencies -- 11.7157 Red. masses -- 4.8278 Frc consts -- 0.0004 IR Inten -- 1.0133 Atom AN X Y Z 1 6 -0.03 0.00 0.10 e.g. a(1,1) = SQRT [(-0.03^2 )+(0.00^2)+(0.10)^2] In the second formula, I am not sure what units of a(ik ) or omega should be used as ((a(ik)^2/omega^2) should have units of Kg-1 s2 to give m2 as units for RMSF, which seems unusual. Sorry for such a long post. I must be missing something very obvious. I have checked out the gaussian "vibrational analysis" article, but it didn't help much. Any feedback would be really appreciated. Milla From owner-chemistry@ccl.net Fri Oct 16 13:54:01 2009 From: "Kamilla Kopec ozero22*yahoo.co.uk" To: CCL Subject: CCL:G: RMSF from gaussian normal modes - correction Message-Id: <-40480-091016134829-2724-vdCRLacrEkMdB1pH0lgUHw..server.ccl.net> X-Original-From: Kamilla Kopec Content-Type: multipart/alternative; boundary="0-937091158-1255715296=:81220" Date: Fri, 16 Oct 2009 17:48:16 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Kamilla Kopec [ozero22]-[yahoo.co.uk] --0-937091158-1255715296=:81220 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Sorry, my previou post should have read:=20 =A0 =A0 Dear all,=20 =A0DOES ANYONE KNOW HOW TO CALCULATE THE RMSF OF AN ATOM FROM GAUSSIAN03 NO= RMAL =A0COORDINATES? =A0I have done a frequency calculation on a medium sized molecule in Gaussi= an03. I am interested in the motion of a specific hydrogen atom (H1) in my system = and would like to identify which normal modes leads to the greatest displaceme= nt of this atom. =A0I understand from an earlier post that the eigenvectors in Gaussian are = in units of distance (without mass weighting) and are normalised to one unit of dis= tance. Therefore comparing the magnitude of the H1 cartesian displacement vector = across different normal modes would be fruitless. =A0I thought the best course of action would be to calculate and compare th= e RMSF of H1 across different normal modes to find the one which gives the bigges= t RMSF. So far I have found two formulae to do this. Formula 1: =3D KbT * |a(ik)|^2/omega^2 Where a(ik) is the vector of the projection of the ith normal mode with th= e frequency omega(i) on the Cartesian components of the displacement vector = for the kth atom. =A0AND A SLIGHTLY MODIFIED VERSION Formula 2: =3D [KbT/ m(k)omega^2]* |a(ik)|^2 Where m(i) is the mass of k. =A0I am quite confused by the implications of the units used by gaussian for normal coordinate. In the document Vibrational Analysis in Ga= ussian, it doesn't mention any unit for the normal coordinates (implication= , dimenionsionless). =A0In the first formula, to ensure units of m^2 for RMSF, a(ik) must be dimensionless -=A0this suggests=A0that the gaussian displacement vectors=A0might be used without modification e.g. =A01 A Frequencies -- 11.7157 Red. masses -- 4.8278 Frc consts -- 0.0004 IR Inten -- 1.0133 Atom AN X Y Z 1 6 -0.03 0.00 0.10 e.g. a(1,1) =3D SQRT [(-0.03^2 )+(0.00^2)+(0.10)^2] But previous posters have mentioned "units of distance" ??? which would sug= gest some=A0 manipulation of the gaussian values would be necessary.=20 =A0 =A0In the second formula, I am not sure what units of a(ik ) or omega shoul= d be used as ((a(ik)^2/omega^2) should have units of Kg-1 s2 to give m2 as unit= s for RMSF, which seems unusual. =A0Sorry for such a long post. I must be missing something very obvious. I = have checked out the gaussian "vibrational analysis" article, but it didn't help much. Any feedback would be really appreciated. Milla =0A=0A=0A --0-937091158-1255715296=:81220 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Sorry, my previou post should have read:=
 
 
Dear all,

 DOES ANYONE KNOW HOW TO CALCULATE THE RMSF OF AN ATOM FROM G= AUSSIAN03 NORMAL  COORDINATES?
 I have done a frequency calculation on a medium sized molecule i= n Gaussian03. I
am interested in the motion of a specific hydrogen atom= (H1) in my system and
would like to identify which normal modes leads = to the greatest displacement of
this atom.
 I understand from an earlier post that the eigenvectors in Gauss= ian are in units
of distance (without mass weighting) and are normalise= d to one unit of distance.
Therefore comparing the magnitude of the H1 = cartesian displacement vector across
different normal modes would be fr= uitless.
 I thought the best course of action would be to calculate and co= mpare the RMSF
of H1 across different normal modes to find the one whic= h gives the biggest
RMSF. So far I have found two formulae to do this.<= BR> Formula 1: <Delta r^2> =3D KbT * |a(ik)|^2/omega^2
Where a(ik= ) is the vector of the projection of the ith normal mode with the
frequ= ency omega(i) on the Cartesian components of the displacement vector for the kth atom.
 AND A SLIGHTLY MODIFIED VERSION
Formula 2: <Delta r^2>= =3D [KbT/ m(k)omega^2]* |a(ik)|^2
Where m(i) is the mass of k.
 I am quite confused by the implications of the units used by
= gaussian for normal coordinate. In the document Vibrational Analysis in Ga= ussian, it doesn't mention any unit for the normal coordinates (implication= , dimenionsionless).  In the first formula, to ensure units of m^2 for=
RMSF, a(ik) must be dimensionless - this suggests that the g= aussian
displacement vectors might be used without modification e.= g.
 1
A
Frequencies -- 11.7157
Red. masses -- 4.8278 Frc consts -- 0.0004
IR Inten -- 1.0133
Atom AN X Y Z
1 6 -0.= 03 0.00 0.10
e.g. a(1,1) =3D SQRT [(-0.03^2 )+(0.00^2)+(0.10)^2]
But previous posters have mentioned "units of distance" ??? which woul= d suggest some  manipulation of the gaussian values would be necessary= .
 
 In the second formula, I am not sure what units of a(ik ) or ome= ga should be
used as ((a(ik)^2/omega^2) should have units of Kg-1 s2 to= give m2 as units for
RMSF, which seems unusual.
 Sorry for such a long post. I must be missing something very obv= ious. I have
checked out the gaussian "vibrational analysis" article, b= ut it didn't
help much.
Any feedback would be really appreciated. Milla

=0A=0A=0A=0A --0-937091158-1255715296=:81220-- From owner-chemistry@ccl.net Fri Oct 16 16:04:01 2009 From: "Soren Eustis soren.eustis]~[env.ethz.ch" To: CCL Subject: CCL: Excited state energies and optimizations in G03 Message-Id: <-40481-091016160247-11634-DyARyF9wu2A/rYqfyJCU/A_+_server.ccl.net> X-Original-From: "Soren Eustis" Date: Fri, 16 Oct 2009 16:02:43 -0400 Sent to CCL by: "Soren Eustis" [soren.eustis|-|env.ethz.ch] I would like to thank everyone who responded to my request for information regarding triplet energy calculations. Your input was helpful and it has pushed me a little further down the road towards understanding. There are still some areas that I could use some extra guidance with. I will present my question as a series of inputs. Lets say that I want to calculate (using TD-DFT): 1) The ground state energy of benzene 2) The vertical energy of the first triplet state 3) The optimized geometry of the first triplet state *My first command line would be the following: #N B3LYP/6-311G(d,P) OPT SCRF=(PCM,Solvent=Water) guess=save Benzene Ground state 0 1 *This would give me the ground state geometry of benzene. Then I would take this geometry and calculate the vertical triplet energy ************** #N B3LYP/6-311G(d,P) TD(triplets) SCRF=(PCM,Solvent=Water) guess=read geom.=check Benzene vertical Triplet energy 0 1 ************** *This should give me the triplet energy of the lowest triplet excited state. For benzene this is probably okay, but assume I want to find the actual first excited triplet state (T1) geometry (perhaps if I knew there was large delta S). Would my input for a triplet state optimization look like this? SHOULD I EXPLICITLY SPECIFY (0 3) FOR THE CHARGE/MULTIPLICITY IN THE INPUT? ************** #N B3LYP/6-311G(d,P) OPT TD(triplets) SCRF=(PCM,Solvent=Water) guess=read geom=check Benzene T1 minimum geometry 0 1 (should this be (0 3)??) ******** There is a great article by Frisch et al. (J. Chem. Phys. 124, 094107 2006) which outlines their work on optimizations with TDDFT, but again the theory does not help if I cant get past the input. I would greatly appreciate it if someone could comment on my inputs and suggest changes or give me input on the ins and outs of geometry optimization of excited states. It seems for many species the excited state SP energy is sufficient, but I am planning on working with compounds which are rather flexible and prone to changes in geometry upon excitation. Many thanks in advance. Regards, Soren Soren N. Eustis, Ph.D. ETH - Zrich Institute of Biogeochemistry and Pollutant Dynamics CHN.F33 From owner-chemistry@ccl.net Fri Oct 16 23:43:00 2009 From: "Haibin Scopus lihb734(!)yahoo.com" To: CCL Subject: CCL:G: Excited state energies and optimizations in G03 Message-Id: <-40482-091016212855-16132-52JxvaxB5nO8We46dz3AnA : server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-682003363-1255739321=:62959" Date: Fri, 16 Oct 2009 17:28:41 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734,+,yahoo.com] --0-682003363-1255739321=:62959 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCLer: =A0=A0 I think the first two steps are correct. But in the third step=A0the= charge and multi should be 0 1, because the TDDFT use groud state as refer= ence to calculate excited states's properties and the specification of Trip= let has been specificed in TD=3DTriplets.=20 =A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 your sincerely=20 =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734|a|nenu.edu.cn; lihb734|a|yahoo.com http://www.nenu.edu.cn --- On Fri, 10/16/09, Soren Eustis soren.eustis]~[env.ethz.ch wrote: > From: Soren Eustis soren.eustis]~[env.ethz.ch Subject: CCL: Excited state energies and optimizations in G03 To: "Li, Hai-Bin " Date: Friday, October 16, 2009, 8:02 PM Sent to CCL by: "Soren=A0 Eustis" [soren.eustis|-|env.ethz.ch] I would like to thank everyone who responded to my request for information = regarding triplet energy calculations.=A0 Your input was helpful and it has= pushed me a little further down the road towards understanding.=A0 There a= re still some areas that I could use some extra guidance with.=A0 I will pr= esent my question as a series of inputs. Lets say that I want to calculate (using TD-DFT): 1)=A0=A0=A0=A0=A0The ground state energy of benzene 2)=A0=A0=A0 The vertical energy of the first triplet state 3)=A0=A0=A0 The optimized geometry of the first triplet state *My first command line would be the following: #N B3LYP/6-311G(d,P) OPT SCRF=3D(PCM,Solvent=3DWater) guess=3Dsave Benzene Ground state 0 1 *This would give me the ground state geometry of benzene.=A0 Then I would t= ake this geometry and calculate the vertical triplet energy ************** #N B3LYP/6-311G(d,P) TD(triplets) SCRF=3D(PCM,Solvent=3DWater) guess=3Dread= geom.=3Dcheck Benzene vertical Triplet energy 0 1 ************** *This should give me the triplet energy of the lowest triplet excited state= .=A0 For benzene this is probably okay, but assume I want to find the actua= l first excited triplet state (T1) geometry (perhaps if I knew there was la= rge delta S).=20 Would my input for a triplet state optimization look like this? SHOULD I EX= PLICITLY SPECIFY (0 3) FOR THE CHARGE/MULTIPLICITY IN THE INPUT? ************** #N B3LYP/6-311G(d,P) OPT=A0 TD(triplets) SCRF=3D(PCM,Solvent=3DWater) guess= =3Dread geom=3Dcheck Benzene T1 minimum geometry 0 1=A0 (should this be (0 3)??) ******** There is a great article by Frisch et al. (J. Chem. Phys. 124, 094107 2006)= which outlines their work on optimizations with TDDFT, but again the theor= y does not help if I cant get past the input.=A0=20 I would greatly appreciate it if someone could comment on my inputs and sug= gest changes or give me input on the ins and outs of geometry optimization = of excited states.=A0 It seems for many species the excited state SP energy= is sufficient, but I am planning on working with compounds which are rathe= r flexible and prone to changes in geometry upon excitation. Many thanks in advance.=A0=20 Regards, Soren Soren N. Eustis, Ph.D. ETH - Zrich Institute of Biogeochemistry and Pollutant Dynamics CHN.F33 -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-682003363-1255739321=:62959 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCLer:
   I think the first two steps are correct. But in the third= step the charge and multi should be 0 1, because the TDDFT use groud = state as reference to calculate excited states's properties and the specifi= cation of Triplet has been specificed in TD=3DTriplets.
 
           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;    your sincerely

 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734|a|nenu.edu.cn; lihb734|a|yahoo.com
http://www.n= enu.edu.cn


--- On Fri, 10/16/09, Soren Eustis soren.eustis]= ~[env.ethz.ch <owner-chemistry|a|ccl.net> wrote:

From: Soren Eustis soren.eustis]~[env.ethz.ch <= ;owner-chemistry|a|ccl.net>
Subject: CCL: Excited state energies and op= timizations in G03
To: "Li, Hai-Bin " <lihb734|a|yahoo.com><= BR>Date: Friday, October 16, 2009, 8:02 PM


Sent to CCL by: "Soren  Eustis" [soren.eust= is|-|env.ethz.ch]
I would like to thank everyone who responded to my req= uest for information regarding triplet energy calculations.  Your inpu= t was helpful and it has pushed me a little further down the road towards u= nderstanding.  There are still some areas that I could use some extra = guidance with.  I will present my question as a series of inputs.
<= BR>Lets say that I want to calculate (using TD-DFT):

1)  &= nbsp;  The ground state energy of benzene
2)   = The vertical energy of the first triplet state
3)    The= optimized geometry of the first triplet state

*My first command lin= e would be the following:

#N B3LYP/6-311G(d,P) OPT SCRF=3D(PCM,Solve= nt=3DWater) guess=3Dsave

Benzene Ground state

0 1

*Thi= s would give me the ground state geometry of benzene.  Then I would take this geometry and calculate the vertical triplet energy

******= ********
#N B3LYP/6-311G(d,P) TD(triplets) SCRF=3D(PCM,Solvent=3DWater) = guess=3Dread geom.=3Dcheck

Benzene vertical Triplet energy

0 = 1
**************
*This should give me the triplet energy of the lowes= t triplet excited state.  For benzene this is probably okay, but assum= e I want to find the actual first excited triplet state (T1) geometry (perh= aps if I knew there was large delta S).

Would my input for a triple= t state optimization look like this? SHOULD I EXPLICITLY SPECIFY (0 3) FOR = THE CHARGE/MULTIPLICITY IN THE INPUT?
**************
#N B3LYP/6-311G(= d,P) OPT  TD(triplets) SCRF=3D(PCM,Solvent=3DWater) guess=3Dread geom= =3Dcheck

Benzene T1 minimum geometry

0 1  (should this b= e (0 3)??)
********

There is a great article by Frisch et al. (J.= Chem. Phys. 124, 094107 2006) which outlines their work on optimizations w= ith TDDFT, but again the theory does not help if I cant get past the input. 
I would greatly appreciate it if someone could comment on my inputs an= d suggest changes or give me input on the ins and outs of geometry optimiza= tion of excited states.  It seems for many species the excited state S= P energy is sufficient, but I am planning on working with compounds which a= re rather flexible and prone to changes in geometry upon excitation.
Many thanks in advance. 

Regards,

Soren


Soren N. Eustis, Ph.D.
ETH - Zrich
Institute of Biogeochemistry and = Pollutant Dynamics
CHN.F33



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