From owner-chemistry@ccl.net Mon Nov 21 06:27:01 2011 From: "A. anglea a.anglea90:-:yahoo.com" To: CCL Subject: CCL: AIM calculation - ECP Message-Id: <-45907-111121062540-20477-vDRx32rTofxfz+xZIS8+lQ*server.ccl.net> X-Original-From: "A. anglea" Date: Mon, 21 Nov 2011 06:25:37 -0500 Sent to CCL by: "A. anglea" [a.anglea90#,#yahoo.com] Dear All I have been away from using AIM calculations for a long time for small molecules. As I am aware, AIM calculations are not available for ECP basis sets. Is there anybody evaluated a trick or solved this issue? If not, what advice/trick can be used to perform AIM combined with ECP? Is that possible to optimized the system using ECP and then generate the wavefunction using full electron basis set? (I don't think it is a nice trick, what do you think?) I am using AIM2000 software Cheers, From owner-chemistry@ccl.net Mon Nov 21 07:35:01 2011 From: "cina foroutan canyslopus|yahoo.co.uk" To: CCL Subject: CCL:G: AIM calculation - ECP Message-Id: <-45908-111121072939-19680-ce/fYiS6x+K8aos33DyRsQ/./server.ccl.net> X-Original-From: cina foroutan Content-Type: multipart/alternative; boundary="1274154199-194084443-1321878568=:88860" Date: Mon, 21 Nov 2011 12:29:28 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: cina foroutan [canyslopus-.-yahoo.co.uk] --1274154199-194084443-1321878568=:88860 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Anglea,=0A=0AThis issue is solved now by Todd A. Keith and Michael J. = Frisch; see J. Phys. Chem. A, 115, 12879!=0AIf you can access Gaussian 09 r= ev B02, you can prepare new files, called WFX files, and do your AIM calcul= ations with them. You should also contact to Todd Keith and ask for a versi= on of AIMALL, a new and surprisingly efficient software for AIM computation= s.=0AQTAIM calculations with ECP is not a new issue, please see a paper by = G. Frenking, Journal of Computational Chemistry, 1996, 18, 416.=0AFor getti= ng information about the new approach you can read the AIMALL's user guide.= =0A=0AHave fun!=0ACina Foroutan-Nejad, Ph.D.=0Ahttp://independent.academia.= edu/CinaForoutanNejad=0A=0A=0A=0A________________________________=0A From: = A. anglea a.anglea90:-:yahoo.com =0ATo: "Foroutan-= Nejad, Cina " =0ASent: Monday, 21 November= 2011, 15:25=0ASubject: CCL: AIM calculation - ECP=0A =0A=0ASent to CCL by:= "A.=A0 anglea" [a.anglea90#,#yahoo.com]=0ADear All=0AI have been away from= using AIM calculations for a long time for small =0Amolecules. As I am awa= re, AIM calculations are not available for ECP basis =0Asets.=0AIs there an= ybody evaluated a trick or solved this issue?=0AIf not, what advice/trick c= an be used to perform AIM combined with ECP?=0AIs that possible to optimize= d the system using ECP and then generate the =0Awavefunction using full ele= ctron basis set? (I don't think it is a nice trick, =0Awhat do you think?)= =0AI am using AIM2000 software=0ACheers,=0A=0A=0A=0A-=3D This is automatica= lly added to each message by the mailing script =3D-=0ATo recover the email= address of the author of the message, please change=0Athe strange characte= rs on the top line to the [#] sign. You can also=0Alook up the X-Original-Fro= m: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY[#]ccl.net o= r use:=0A=A0 =A0 =A0=0A=0AE= -mail to administrators: CHEMISTRY-REQUEST[#]ccl.net or use=0A=A0 =A0 =A0 htt= p://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A= =0A=A0 =A0 =A0=0A=0ABefore pos= ting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net/j= obs =0AConferences: http://server.ccl.net/chemistry/announcements/conferenc= es/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.shtm= l=0A=0A=0A=A0 =A0 =A0==0A=0ARTFI: http://www.ccl.net/chemistry/ab= outccl/instructions/ --1274154199-194084443-1321878568=:88860 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Angle= a,

This issue is solved = now by Todd A. Keith and Michael J. Frisch; see J. Phys. Chem. A, 115, 1287= 9!
If you can access Gaussian 09 rev B= 02, you can prepare new files, called WFX files, and do your AIM calculatio= ns with them. You should also contact to Todd Keith and ask for a version o= f AIMALL, a new and surprisingly efficient software for AIM computations.
QTAIM calculations with ECP is not a new issue, pleas= e see a paper by G. Frenking, Journal of Computational Chemistry, 1996, 18,= 416.
For getting information about the new approach= you can read the AIMALL's user guide.

Have fun!
Cina Foroutan-Nejad, Ph.D.
http://independent.academia.edu/CinaForoutanN= ejad

From:= A. anglea a.anglea90:-:yahoo.com <owner-chemistry[#]ccl.net>= ;
To: "Foroutan-Nejad,= Cina " <canyslopus[#]yahoo.co.uk>
Sent: Monday, 21 November 2011, 15:25
Subject: CCL: AIM calculation - E= CP

Sent to CCL by: "A.  anglea" [a.anglea90#,#yaho= o.com]
Dear All
I have been away from using AIM calculations for a lo= ng time for small
molecules. As I am aware, AIM calculations are not av= ailable for ECP basis
sets.
Is there anybody evaluated a trick or solved this i= ssue?
If not, what advice/trick can be used to perform AIM combined with= ECP?
Is that possible to optimized the system using ECP and then genera= te the
wavefunction using full electron basis set? (I don't think it is= a nice trick,
what do you think?)
I am using AIM2000 software
Ch= eers,



-=3D This is automatically added to each message by th= e 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 [#] s= ign. You can also
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Before posting, check wait time at: http://www.ccl.net

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml  &nbs= p;   htt= p://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/che= mistry/aboutccl/instructions/




= --1274154199-194084443-1321878568=:88860-- From owner-chemistry@ccl.net Mon Nov 21 08:09:01 2011 From: "=?ISO-8859-1?Q?=22Emilio_J=2E_Ju=E1rez-P=E9rez=22?= ejjuarezperez(a)gmail.com" To: CCL Subject: CCL:G: AIM calculation - ECP Message-Id: <-45909-111121071621-9825-inCN9HnBEyEq/ikeZlPxSg%x%server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=22Emilio_J=2E_Ju=E1rez-P=E9rez=22?= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 21 Nov 2011 13:16:08 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=22Emilio_J=2E_Ju=E1rez-P=E9rez=22?= [ejjuarezperez~~gmail.com] Hello, Now Gaussian can write down .wfx files which they are an extended version of the wfn files. These wfx files can store the information neccesary to have the correct electronic density from ECP basis sets. These .wfx files can be read by QTAIM software as AIMAll. However, I think that AIM2000 or older software is not able to open wfx files. I have read in literature several times the trick that you have commmented. This workaround is not so bad if the structure is optimized. After you can dress such structure with an available basis set. I found that the critical point properties are not quite differents but I found discrepancies in basin integrated properties. Then, careful with this approach and use it depending that you are going to looking for. Cheers. On 21/11/11 12:25, A. anglea a.anglea90:-:yahoo.com wrote: > Sent to CCL by: "A. anglea" [a.anglea90#,#yahoo.com] > Dear All > I have been away from using AIM calculations for a long time for small > molecules. As I am aware, AIM calculations are not available for ECP basis > sets. > Is there anybody evaluated a trick or solved this issue? > If not, what advice/trick can be used to perform AIM combined with ECP? > Is that possible to optimized the system using ECP and then generate the > wavefunction using full electron basis set? (I don't think it is a nice trick, > what do you think?) > I am using AIM2000 software > Cheers,> > > > From owner-chemistry@ccl.net Mon Nov 21 08:44:00 2011 From: "Gregorio =?iso-8859-1?Q?Garc=EDa_Moreno?= gjgarcia/./ujaen.es" To: CCL Subject: CCL: AIM calculation - ECP Message-Id: <-45910-111121074042-29339-HKmCiUfuy7+mnAxPOfZzNg=-=server.ccl.net> X-Original-From: Gregorio =?iso-8859-1?Q?Garc=EDa_Moreno?= Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 21 Nov 2011 13:40:28 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Gregorio =?iso-8859-1?Q?Garc=EDa_Moreno?= [gjgarcia{:}ujaen.es] Hi I only know few about AIM. I don't know if is correct or not use AIM with pople basis over optimized geometries with ECP basis. Althound, in other fields,such us cinetic, is common to calculate energies with long basis sets over geometries optimized with small basis. AIM carries out a topological analisis of electronic density according Bader's theory, whose main aim is to found the critical points which are related with atomic positions , bond paths (bond critical points), ring critical points and cage critical points. One of AIM advantajes is that the the found critical points (related with intra and intermolecular interactions, rings and cage) are independient of the method. > > Sent to CCL by: "A. anglea" [a.anglea90#,#yahoo.com] > Dear All > I have been away from using AIM calculations for a long time for small > molecules. As I am aware, AIM calculations are not available for ECP basis > sets. > Is there anybody evaluated a trick or solved this issue? > If not, what advice/trick can be used to perform AIM combined with ECP? > Is that possible to optimized the system using ECP and then generate the > wavefunction using full electron basis set? (I don't think it is a nice > trick, > what do you think?) > I am using AIM2000 software > Cheers,> From owner-chemistry@ccl.net Mon Nov 21 09:19:01 2011 From: "Pezhman Zarabadi-Poor pzarabadip _ gmail.com" To: CCL Subject: CCL:G: Hessian Matrix Generation from Gaussian run to use in ORCA Message-Id: <-45911-111121085015-25865-DlsZACLiLa/KfYh7zA3rNw]*[server.ccl.net> X-Original-From: "Pezhman Zarabadi-Poor" Date: Mon, 21 Nov 2011 08:50:12 -0500 Sent to CCL by: "Pezhman Zarabadi-Poor" [pzarabadip^^^gmail.com] Dear CCL users, Recently, I faced a problem which your useful notes will be really helpful to save my time :) I have optimization and frequency calculation on several organic molecules. These calculations have been done using Gaussian 09w. Now, I am trying to use ORCA to simulate absorption/fluorescence spectra of those molecules. I need the Hessian matrix of my molecules to speedup the calculations. If I want to do the whole job again with ORCA, it will take a lot of time to do these calculations. Therefore, I became interested to use the available results. I used opt=calcfc keyword in Gaussian to obtain force constant matrices in cartesian and internal coordinates. My problem is the difference between aforementioned matrices in Gaussian and ORCA. Did anyone face similar issue? Your promising emails and answers are really appreciated. Kind regards, Pezhman From owner-chemistry@ccl.net Mon Nov 21 09:54:01 2011 From: "wenming sun topten0110*gmail.com" To: CCL Subject: CCL:G: charge transfer Message-Id: <-45912-111121082520-1738-yw8hR3V2ZxXarDhwHrdAMw]![server.ccl.net> X-Original-From: "wenming sun" Date: Mon, 21 Nov 2011 08:25:17 -0500 Sent to CCL by: "wenming sun" [topten0110-,-gmail.com] My research interests mainly fouce on the basic properties (charge transfer, ionization potentials and binding energies) of small bio-molecules, such as amino acids and nucleic acid bases and carbon-based nanostructures (graphite, fullerenes and nanotubes) with DFT and DFT-D methods using Gaussian , ORCA and Material Studio software. Additionally, I am very interested in the chemical properties of metal and metal oxide surface and the adsorption/seperation process of small molecules on the surface and some large frameworks such as MOF/COF/ZIFs. Wenming Sun The Center for Modeling & Simulation Chemistry, Institute of Theoretical Chemistry Shandong University Jinan, 250100, P.R. China From owner-chemistry@ccl.net Mon Nov 21 10:30:01 2011 From: "Frank Neese frank.neese^_^mpi-mail.mpg.de" To: CCL Subject: CCL:G: Hessian Matrix Generation from Gaussian run to use in ORCA Message-Id: <-45913-111121095556-19475-SPM4mjXR834iPft0VlhFHA{:}server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Mon, 21 Nov 2011 15:55:49 +0100 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Frank Neese [frank.neese,,mpi-mail.mpg.de] Dear Pezhman, if you look at the format of the .hess file (a simple ASCII file) in ORCA (from a simple run), i believe that it is easy to figure out what is what. You have to simply write a small script to convert the information from any program into ORCA format. Since we are banned by Gaussian we can not provide any help with that process. Analytic frequencies in ORCA are forthcoming. Good luck and best regards, Frank Neese Am 21.11.2011 um 14:50 schrieb Pezhman Zarabadi-Poor pzarabadip _ gmail.com: > > Sent to CCL by: "Pezhman Zarabadi-Poor" [pzarabadip^^^gmail.com] > Dear CCL users, > > Recently, I faced a problem which your useful notes will be really helpful to save my time :) > > I have optimization and frequency calculation on several organic molecules. These calculations have been done using Gaussian 09w. Now, I am trying to use ORCA to simulate absorption/fluorescence spectra of those molecules. I need the Hessian matrix of my molecules to speedup the calculations. If I want to do the whole job again with ORCA, it will take a lot of time to do these calculations. Therefore, I became interested to use the available results. I used opt=calcfc keyword in Gaussian to obtain force constant matrices in cartesian and internal coordinates. My problem is the difference between aforementioned matrices in Gaussian and ORCA. > > Did anyone face similar issue? Your promising emails and answers are really appreciated. > > Kind regards, > Pezhman From owner-chemistry@ccl.net Mon Nov 21 11:04:01 2011 From: "Jim Kress ccl_nospam:kressworks.com" To: CCL Subject: CCL: Tddft and tdhf accuracy Message-Id: <-45914-111121093517-21382-nI48yTErbUYtcbcbbuPJcQ[-]server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0040_01CCA830.D67CC720" Date: Mon, 21 Nov 2011 09:34:59 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam * kressworks.com] This is a multipart message in MIME format. ------=_NextPart_000_0040_01CCA830.D67CC720 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable > Things get worse for TDDFT when excited states potential energy = surfaces are to be considered. It is well known that the simple bond = breaking excitation of bonding to antibonding orbital (sigma to sigma* = in H2 =20 Is this resolved by using the Independent Mode Displaced Harmonic = Oscillators with Frequency Alteration method with a CASSCF wave function = in ORCA? =20 Jim =20 > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net] On = Behalf Of Evert Jan Baerends e.j.baerends]~[vu.nl Sent: Sunday, November 20, 2011 9:08 PM To: Kress, Jim Subject: CCL: Tddft and tdhf accuracy =20 Dear Eli, =20 TDDFT is often quite good for the lowest excited states in large = molecules, when these states do not have significant charge transfer = character and also no double excitation character. This is a great asset = of TDDFT.=20 =20 However, many problems are known to occur under various circumstances, = which have been documented in small molecules where accurate benchmark = calculations can be done.=20 =20 The problem with ghost states mentioned by Lars is a consequence of the = poor representation of the KS potential in the commonly used functionals = (way too shallow in the molecular region, too fast decay to zero at the = outside). It is documented and explained in=20 J. Chem. Phys. 116 (2002) 9591 (see Fig. 2). Also poor oscillator strengths are caused by the deficiency in the = potential. This problem, and in general the problem of Rydberg excitations (and = excitations with some Rydberg character) can be solved by using one of = the available improved potentials. The above paper advocates the SAOP = potential. =20 Things get worse for TDDFT when excited states potential energy surfaces = are to be considered. It is well known that the simple bond breaking = excitation of bonding to antibonding orbital (sigma to sigma* in H2 or = in Mn2(CO)10), relevant for photochemistry, gives a totally wrong = singlet excited state surface, see J. Chem. Phys. 113 (2000) 8478 Chem. Phys. Lett. 461 (2008) 338 In for instance N2 all excitations from the three bonding orbitals (pi = and sigma) to their antibonding counterparts give excited states with = wrong PES's at longer N-N distances. =20 Since TDDFT in the adiabatic approximation (which is always used) is = essentially a single-excitation formalism, all excited states that = involve significant double excitation character go wrong. This manifests = itself again at longer bond distances. Double excited character becomes = more important at longer bond length (e.g. in H2 at 5 bohr bond length = the lowest excited state is the double excitation (sigma_g)^2 to = (sigma_u)^2). Also in higher excited states (already at equilibrium bond = length) double excitation character tends to be more important. TDDFT = fails for such states.=20 =20 Some of the problems are highlighted in: Phys. Rev. Lett. 101 (2008) = 033004 and J. Chem. Phys. 130 (2009) 114104 =20 Charge transfer excitations are a well documented problem since the = paper by Dreuw and Head-Gordon. Improved methods are coming around, see = recent work by Ziegler et al. and R. Baer et al. =20 =20 =20 The most important problems for TDDFT thus occur for: "bond breaking" excitations (PES's). Equally bad in TDHF; double excitations (higher excited states, PES's). Probably also bad in = TDHF. Rydberg states (but can be solved by calculations with good KS = potentials); Maybe OK in TDHF. Charge transfer excitations (can be solved by TDHF). =20 Regards, Evert Jan Baerends =20 =20 =20 On Nov 20, 2011, at 9:40 AM, Eli Lam elizabeth.shlam(~)gmail.com wrote: Sent to CCL by: "Eli Lam" [elizabeth.shlam-*-gmail.com] Dear all, I've learnt that tddft and tdhf both are methods for calculating excited = states and electronic=20 transitions. I would like to ask which method is more accurate and give = a "better" picture to an=20 organometallic molecule's excited state, for example? =20 I have learnt that tddft is not good for high excited states = calculations but generally good for=20 radicals. But would it be good for neutral molecules too? And in = particular, I found tddft seems=20 to have underestimated much for very conjugated systems. A friend said = it's because tddft is=20 based on ground state, and for excited states, hf does a better job. I = would like to ask for more=20 views on that. And would you please suggest some readings concerning = the issue? Thanks so=20 much! Regards,=20 Eli -=3D This is automatically added to each message by the mailing script = =3D-the strange characters on the top line to the |*| sign. You can alsoE-mail to subscribers: CHEMISTRY|*|ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or use from CCL with 5.7.1 error, check:=20 Prof. E. J. Baerends World Class University program at Dep. of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea email: e.j.baerends|*|vu.nl Tel +82-54-279-5230 Secr. +82-54-279-8133 Fax +82-54-279-8137 =20 and VU University FEW / Dep. of Chemistry De Boelelaan 1083 1081 HV Amsterdam email: e.j.baerends|*|vu.nl tel. +31-20-5987623 secr. +31-20-5987519 fax: +31-20-5987629 =20 =20 =20 =20 ------=_NextPart_000_0040_01CCA830.D67CC720 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

> Things get worse for TDDFT when excited states potential energy = surfaces are to be considered. It is well known that the simple bond = breaking excitation of bonding to antibonding orbital (sigma to sigma* = in H2

 

Is this resolved by using the Independent Mode Displaced Harmonic = Oscillators with Frequency Alteration method with a CASSCF wave function = in ORCA?

 

Jim

 

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net] On = Behalf Of Evert Jan Baerends e.j.baerends]~[vu.nl
Sent: = Sunday, November 20, 2011 9:08 PM
To: Kress, Jim =
Subject: CCL: Tddft and tdhf = accuracy

 

Dear = Eli,

 

TDDFT is often quite good for the lowest excited = states in large molecules, when these states do not have significant = charge transfer character and also no double excitation character. This = is a great asset of TDDFT. 

 

However, many problems are known to occur under = various circumstances, which have been documented in small molecules = where accurate benchmark calculations can be = done. 

 

The problem with ghost states mentioned by Lars is a = consequence of the poor representation of the KS potential in the = commonly used functionals (way too shallow in the molecular region, too = fast decay to zero at the outside). It is documented and explained = in 

J. Chem. Phys. = 116 (2002) 9591  (see Fig. 2).

Also poor oscillator strengths are caused by the = deficiency in the potential.

This problem, and in general the problem of Rydberg = excitations (and excitations with some Rydberg character)  can be = solved by using one of the available improved potentials. The above = paper advocates the SAOP potential.

 

Things get worse for TDDFT when excited states = potential energy surfaces are to be considered. It is well known that = the simple bond breaking excitation of bonding to antibonding orbital = (sigma to sigma* in H2 or in Mn2(CO)10), relevant for photochemistry, = gives a totally wrong singlet excited state surface, = see

J. Chem. Phys. 113 = (2000) 8478

Chem. Phys. = Lett. 461 (2008) 338

In = for instance N2 all excitations from the three bonding orbitals (pi and = sigma) to their antibonding counterparts give excited states with wrong = PES's at longer N-N distances.

 

Since TDDFT in the adiabatic approximation (which is = always used) is essentially a single-excitation formalism, all excited = states that involve significant double excitation character go wrong. = This manifests itself again at longer bond distances.  Double = excited character becomes more important at longer bond length (e.g. in = H2 at 5 bohr bond length the lowest excited state is the double = excitation (sigma_g)^2 to (sigma_u)^2). Also in higher excited states = (already at equilibrium bond length) double excitation character tends = to be more important. TDDFT fails for such = states. 

 

Some of the problems are highlighted in:  Phys. = Rev. Lett. 101 (2008) 033004  and J. Chem. Phys. 130 (2009) = 114104

 

Charge transfer excitations are a well documented = problem since the paper by Dreuw and Head-Gordon. Improved methods are = coming around, see recent work by Ziegler et al. and R. Baer et = al.

 

 

 

The most important problems for TDDFT thus occur = for:

"bond = breaking" excitations (PES's).  Equally bad in = TDHF;

double excitations = (higher excited states, PES's). Probably also bad in = TDHF.

Rydberg states (but = can be solved by calculations with good KS potentials); Maybe OK in = TDHF.

Charge transfer = excitations (can be solved by TDHF).

 

Regards,

Evert Jan Baerends

 

 

 

On Nov 20, 2011, at 9:40 AM, Eli Lam = elizabeth.shlam(~)gmail.com wrote:




Sent to CCL by: "Eli =  Lam" [elizabeth.shlam-*-gmail.com]
Dear all,

I've = learnt that tddft and tdhf both are methods for calculating excited = states and electronic
transitions.  I would like to ask which = method is more accurate and give a "better" picture to an =
organometallic molecule's excited state, for example? =  

I have learnt that tddft is not good for high excited = states calculations but generally good for
radicals.  But would = it be good for neutral molecules too?  And in particular, I found = tddft seems
to have underestimated much for very conjugated systems. = A friend said it's because tddft is
based on ground state, and for = excited states, hf does a better job.  I would like to ask for more =
views on that.  And would you please suggest some readings = concerning the issue?  Thanks so
much!

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 |*| sign. You can also
look up the X-Original-From: line in = the mail header.

E-mail to subscribers: CHEMISTRY|*|ccl.net or = use:
     http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

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<= /div>

 

Prof. E. J. Baerends
World Class University program at
Dep. of = Chemistry

Pohang University of Science and = Technology

Sa= n 31, Hyojadong, NamguPohang 790-784, = Korea

email: e.j.baerends|*|vu.nl
T= el +82-54-279-5230

S= ecr. +82-54-279-8133<= br>Fax +82-54-279-8137

 

and

VU University

FEW / Dep. of Chemistry
De Boelelaan 1083
1081 HV = Amsterdam
email: e.j.baerends|*|vu.nl
tel. +31-20-5987623
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------=_NextPart_000_0040_01CCA830.D67CC720-- From owner-chemistry@ccl.net Mon Nov 21 16:46:01 2011 From: "Johannes Hachmann jh]![chemistry.harvard.edu" To: CCL Subject: CCL: AIM calculation - ECP Message-Id: <-45915-111121162457-20361-pNhmntXPTuOr6ODLLFC6aQ++server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 21 Nov 2011 16:24:23 -0500 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh|,|chemistry.harvard.edu] Dear Anglea, Considering the idea behind AIM I think you should perform the AIM analysis on the valence electron density only. I don't think you have to worry about the ECPs. The inner shells will essentially have atomic character anyways and - if included - will lead to numerical issues due to the large densities, which will require either massive or sophisticated grids. Best wishes Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh]-[chemistry.harvard.edu ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu]-[ccl.net > [mailto:owner-chemistry+jh==chemistry.harvard.edu]-[ccl.net] On Behalf > Of A. anglea a.anglea90:-:yahoo.com > Sent: Monday, November 21, 2011 06:26 > To: Hachmann, Johannes > Subject: CCL: AIM calculation - ECP > > > Sent to CCL by: "A. anglea" [a.anglea90#,#yahoo.com] > Dear All > I have been away from using AIM calculations for a long time for > small > molecules. As I am aware, AIM calculations are not available for ECP > basis > sets. > Is there anybody evaluated a trick or solved this issue? > If not, what advice/trick can be used to perform AIM combined with > ECP? > Is that possible to optimized the system using ECP and then generate > the > wavefunction using full electron basis set? (I don't think it is a > nice trick, > what do you think?) > I am using AIM2000 software > Cheers, > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Mon Nov 21 19:56:00 2011 From: "Aniko Simon aniko ~ simbiosys.ca" To: CCL Subject: CCL: CLiDE version 5 is released Message-Id: <-45916-111121193454-5125-I0wan5JuQk9EydnR84yNPA[]server.ccl.net> X-Original-From: "Aniko Simon" Date: Mon, 21 Nov 2011 19:34:52 -0500 Sent to CCL by: "Aniko Simon" [aniko*|*simbiosys.ca] Dear CCL members, We are pleased to inform you about the full release of CLiDE v5 series. CLiDE is a document and image processing software tool, that extracts 2D structures from a variety of sources and converts them into standard chemical file formats. The program interfaces with the major chemical editors and it is an essential tool for every chemist, as well as for IT and IP professionals constructing chemical databases from publications, patents, and reports. The new and improved features of the latest release include: * support for Windows, MAC and Linux operating systems * improved structure recognition capability * improved error reporting * improved processing of document pages which contain tables, underlined text and page separator lines that touch a few letters * extended input format support with Word (DOC and DOCX) and HTML * extended export format support with CML and MRV formats * integrated support for ChemAxon's Marvin Sketch, Accelrys'Draw and ChemDraw editors For more information on CLiDE please see our web-pages: http://www.simbiosys.com/clide/index.html To request an evaluation, please submit a request here: http://www.simbiosys.com/products/demo_request.html Best regards, Aniko Simon -- Aniko Simon, Ph.D. | SimBioSys Inc. | Tel: 1-416-741-4263 | http://www.simbiosys.com/ Check out the most recent customer quotes about SimBioSys: http://www.simbiosys.com/support/index.html#quotes