From owner-chemistry@ccl.net Mon Nov 19 02:13:00 2007 From: "Sabry Ahmed sabry.ea(0)gmail.com" To: CCL Subject: CCL:G: Freq=HinderedRotor in G03W Message-Id: <-35630-071119014720-24288-DkToLcB/I+VVYZFo9dqjsA(_)server.ccl.net> X-Original-From: "Sabry Ahmed" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 19 Nov 2007 08:46:10 +0300 MIME-Version: 1.0 Sent to CCL by: "Sabry Ahmed" [sabry.ea(_)gmail.com] Hello everybody, I'm trying to correct for internal rotation modes coupled with the vibrational modes in a TS (transtion state) calculation using G03W. I used the keyword: Freq=HinderedRotor, however, I've got the following error message: --------------------------------------------------------------------------------- Full mass-weighted force constant matrix: Low frequencies ----1474.4902 -1.1631 -0.0809 0.0009 0.0010 0.0011 Low frequencies --- 1.7314 92.0838 136.3766 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 121.6922552 102.7949382 117.1109881 Hindered Internal Rotation Analysis Internal coordinate list checked Check for planar centers 1 2 5 6 359.998 2 1 3 7 359.992 3 2 4 8 360.000 Check reduced barrier height. Cut-off : V/RT = 33.7561 Bond 1 - 2 frozen. Estimated reduced barrier height : V/RT = 70.9587 For a periodicity of : 2 Check for ring deformation Number of internal rotation degrees of freedom = 3 Check correspondance between vibrational and internal rotation modes frequencies in cm**-1 1 2 3 Frequencies --- 95.0468 155.4019 177.3364 -1474.4902 0.0101 0.0562 -0.0333 92.0838 -0.9973 0.4231 0.6332 136.3765 -0.2606 0.8307 0.3015 155.3244 0.4631 -0.8491 -0.9191 195.3921 -0.6826 0.4576 0.8660 343.8586 -0.8442 0.7230 0.8824 ---------------------------------------------------------------------------- One-to-one correspondance not acheived Constrained mode 2 likely source of the problem Bond # Atoms 1 1 2 0.00000 2 2 3 0.07105 3 3 8 0.12548 4 8 9 0.74224 Freeze coordinate 27 Freeze coordinate 28 Freeze coordinate 29 Freeze coordinate 30 Redo normal mode analysis with added constraints Number of internal rotation degrees of freedom = 3 NNew= 7 NTest= 3 NB= 4 IFrz= 1 IBar= 1 ICyc= 0 Problem with the number of degrees of freedom Error termination via Lnk1e in C:\G03W\l716.exe at Sat Nov 10 22:37:32 2007. Job cpu time: 0 days 0 hours 35 minutes 24.0 seconds. File lengths (MBytes): RWF= 1423 Int= 0 D2E= 0 Chk= 10 Scr= 1 I've run the job again with freezing the bonds appeared in the error message using the following keyword: Freq=(Modredundant, HinderedRotor), unfortunately I received the same error message. I would appreciate any help in this respect. Sabry Ahmed -- Sabry El-Taher Ahmed Cairo University Faculty of Science Department of Chemistry Cairo, Egypt. From owner-chemistry@ccl.net Mon Nov 19 02:48:00 2007 From: "nagarajan paramasivam nagarajan!=!ncbs.res.in" To: CCL Subject: CCL: WinGamess : ddilick.exe TCP error in recv Message-Id: <-35631-071119013413-23376-0JCig4MW94ZBbZC5m6SY/g^server.ccl.net> X-Original-From: "nagarajan paramasivam" Date: Mon, 19 Nov 2007 01:34:10 -0500 Sent to CCL by: "nagarajan paramasivam" [nagarajan,+,ncbs.res.in] Hello all, While running a gamess optimization job, using wingames.04.exe, my calculation stops with the following error message. ddikick.exe: TCP Error in Recv. TCP recv error: Unknown. Can anyone help me to know what exactly the error means. sincerely nagarajan From owner-chemistry@ccl.net Mon Nov 19 03:23:01 2007 From: "nagarajan paramasivam nagarajan^^ncbs.res.in" To: CCL Subject: CCL: WinGamess : ddilick.exe TCP error in recv Message-Id: <-35632-071119013752-23644-of3sffhPdIsWMaz14MVOrg]-[server.ccl.net> X-Original-From: "nagarajan paramasivam" Date: Mon, 19 Nov 2007 01:37:49 -0500 Sent to CCL by: "nagarajan paramasivam" [nagarajan() ncbs.res.in] Hello all, While running a gamess optimization job, using wingames.04.exe, my calculation stops with the following error message. ddikick.exe: TCP Error in Recv. TCP recv error: Unknown. Can anyone help me to know what exactly the error means. sincerely nagarajan From owner-chemistry@ccl.net Mon Nov 19 07:45:01 2007 From: "Markus Thut markus.thut[-]iac.unibe.ch" To: CCL Subject: CCL:G: AW: CIS Optimization for the First Singlet Excited State Message-Id: <-35633-071119064359-8945-d98M/p0pquyq0WUkaSNeeA=server.ccl.net> X-Original-From: "Markus Thut" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 19 Nov 2007 11:52:14 +0100 MIME-Version: 1.0 Sent to CCL by: "Markus Thut" [markus.thut+/-iac.unibe.ch] Dear Sue We usedd to encounter this problem too. What we found is that i) upon interchange of the excited states, the electronic character of = the two states interchange. Thus, a "major" change in geometry occurs upon = this change. Please check the evolution of your optimized molecule. ii) Usually, such interchanges occur due to symmetry-breaking = optimization steps. Sometimes, you can prevent interchanges by restricting the optimization to e.g. Cs instead of C1, even though the cluster/molecule = you are optimizing is presumably C1. iii) if you have a symmetry wich allows optimizations for a' or a" transitions, try to optimize for the desired transition (you can do this = in TURBOMOLE, I'm not sure about Gaussian03). In this case, you should get = a minima for the a' and on for the a" transition. Comparing these two geometries, you should find the structural change responsible for the interchange of the two states. We found, for example thath for hydroxyquinolines, such an interchage is induced by a significant change = of the angle of the quinone-N. iv) there might be some problems with your basis set (inducing = structural changes and so on), maybe you first choose a standard basis set? v) try the CalcAll parameter for the opt command. Cheers, Markus > -----Urspr=FCngliche Nachricht----- > Von: owner-chemistry(~)ccl.net [mailto:owner-chemistry(~)ccl.net] > Gesendet: Samstag, 17. November 2007 03:05 > An: Thut, Markus > Betreff: CCL: CIS Optimization for the First Singlet Excited State >=20 >=20 > Sent to CCL by: "Sue L" [chsue2004 ~~ yahoo.com] > Hi all, >=20 > I have performed a CIS optimization for the first singlet excited = state > with the keywords #n cis(root=3D1,direct) gen opt >=20 > However, the optimization cannot be converged. I found that in the = middle > of the optimization, the first- and second- excited state swapped, as > indicated in the section of Excitation energies and oscillator = strength > (as below). >=20 > --------- > Excited State 1: Singlet-A 3.7320 eV 332.22 nm f=3D0.1634 > 93 -> 94 0.67286 > This state for optimization and/or second-order correction. > Copying the excited state density for this state as the 1-particle = RhoCI > density. >=20 > Excited State 2: Singlet-A 5.5654 eV 222.78 nm f=3D0.2648 > 91 -> 94 -0.12140 > 91 -> 96 -0.14274 > 92 -> 94 0.46889 > 92 -> 95 -0.14756 > 93 -> 95 -0.35249 > --------- >=20 > --------- > Excited State 1: Singlet-A 5.5227 eV 224.50 nm f=3D0.2035 > 91 -> 94 -0.11890 > 91 -> 95 -0.11553 > 91 -> 96 -0.13341 > 92 -> 94 0.46589 > 92 -> 95 -0.17450 > 93 -> 95 -0.35340 > This state for optimization and/or second-order correction. > Copying the excited state density for this state as the 1-particle = RhoCI > density. >=20 > Excited State 2: Singlet-A 4.0937 eV 302.86 nm f=3D0.1943 > 92 -> 95 -0.11059 > 93 -> 94 0.66385 > -------- >=20 > Could anyone know what the problem is? >=20 > Thank you very much. >=20 > Sue >=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>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search) >=20>=20>=20 > =>=20 >=20 From owner-chemistry@ccl.net Mon Nov 19 09:15:01 2007 From: "Tom de Greef t.f.a.d.greef:tue.nl" To: CCL Subject: CCL:G: PCM thermodynamics Message-Id: <-35634-071119033519-13991-E/b07Yl8Tn7uCicf8E4HBQ*o*server.ccl.net> X-Original-From: "Tom de Greef" Date: Mon, 19 Nov 2007 03:35:15 -0500 Sent to CCL by: "Tom de Greef" [t.f.a.d.greef+*+tue.nl] Dear all, I have read several post how to use PCM calculations to correct for solvent effects. I have the following problem: I have optimised two conformations of the same structure in the gas-phase and subsequently done a frequency calculation on both conformations. This has revealed to me the difference of deltaG in the gas phase. Now I want to check the difference in deltaG in the solvent (chloroform). The way I have done this is doing a single point calculation on the gas phase optimised structures using the pcm model in Gaussian03 supplied with the SCFVAC command. This has given me the following results: Conformer 1 # freq b3lyp/6-311+g(d,p) Zero-point correction= 0.311308 (Hartree/Particle) Thermal correction to Energy= 0.335385 Thermal correction to Enthalpy= 0.336330 Thermal correction to Gibbs Free Energy= 0.254360 Sum of electronic and zero-point Energies= -1327.753254 Sum of electronic and thermal Energies= -1327.729177 Sum of electronic and thermal Enthalpies= -1327.728233 Sum of electronic and thermal Free Energies= -1327.810202 b3lyp/6-311+g(d,p) scrf=(solvent=chloroform) geom=connectivity volume=tight -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -1328.064544 (a.u.) = -1328.080065 (a.u.) = -1328.081509 (a.u.) = -1328.062912 (a.u.) = -1328.081527 Total free energy in solution: with all non electrostatic terms (a.u.) = -1328.063559 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -9.74 (Polarized solute)-Solvent (kcal/mol) = -11.68 Solute polarization (kcal/mol) = 1.02 Total electrostatic (kcal/mol) = -10.66 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 33.71 Dispersion energy (kcal/mol) = -23.68 Repulsion energy (kcal/mol) = 1.25 Total non electrostatic (kcal/mol) = 11.27 DeltaG (solv) (kcal/mol) = 0.62 -------------------------------------------------------------------- Conformer 2 # freq b3lyp/6-311+g(d,p) Zero-point correction= 0.311268 (Hartree/Particle) Thermal correction to Energy= 0.335317 Thermal correction to Enthalpy= 0.336261 Thermal correction to Gibbs Free Energy= 0.254121 Sum of electronic and zero-point Energies= -1327.744984 Sum of electronic and thermal Energies= -1327.720934 Sum of electronic and thermal Enthalpies= -1327.719990 Sum of electronic and thermal Free Energies= -1327.802131 b3lyp/6-311+g(d,p) scrf=(solvent=chloroform) geom=connectivity volume=tight -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -1328.056233 (a.u.) = -1328.073249 (a.u.) = -1328.075019 (a.u.) = -1328.054191 (a.u.) = -1328.075039 Total free energy in solution: with all non electrostatic terms (a.u.) = -1328.056641 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -10.68 (Polarized solute)-Solvent (kcal/mol) = -13.08 Solute polarization (kcal/mol) = 1.28 Total electrostatic (kcal/mol) = -11.80 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 33.47 Dispersion energy (kcal/mol) = -23.16 Repulsion energy (kcal/mol) = 1.23 Total non electrostatic (kcal/mol) = 11.54 DeltaG (solv) (kcal/mol) = -0.26 -------------------------------------------------------------------- Using the results of the gas phase calculations I have calculated a difference in deltaG between cvonformer 1 and 2 of 5.1 kcal/mol. The difference in Total free energy in solution( with all non electrostatic terms) between conformer 1 and 2 is 4.35 kca/mol. However, if I correct the difference in free energy in the gas-phase with the difference in de DeltaG(solv) term (wich is 0.88 kcalmol) I get a value of 4.18 kcal/mol. First question: wich of these two numbers is correct? Second question: Is this the usual approach taken by people in the computational field or do they really re-optimize the gas-phase minimized structures using the PCM approach? Then the next question is: How do they calculate the frequencies? Do you also have to calculate the frequencies using the PCM option? Hope anyone can help me. With best regards, Tom From owner-chemistry@ccl.net Mon Nov 19 09:51:00 2007 From: "Anthony De Crisci antonio.decrisci+/-utoronto.ca" To: CCL Subject: CCL:G: NLO hyperpolarizability calculation --> gamma tensors (THG)? Message-Id: <-35635-071119084202-9700-qLfbNN4OCaxhuNP1SAf9nA===server.ccl.net> X-Original-From: "Anthony De Crisci" Date: Mon, 19 Nov 2007 08:41:59 -0500 Sent to CCL by: "Anthony De Crisci" [antonio.decrisci::utoronto.ca] Hello All, Im investigating nonlinear optical (NLO) properties of single molecules (i.e. first and second hyperpolarizability along with linear hyperpolarizability). I was able to calculate the tensors for mu, alpha and beta using the keywords 'polar' and 'CPHF=ReFreq' with an input wavelength, but im not able to calculate the gamma tensors. Some searches in the archive have had limited hits and they lead to MOPAC and ADF, is Gaussian not able to calculate gamma (or the second hyperpolarizability or third harmonic generation)? Would anybody know how I can calculate the gamma tensors using G03W? Thanks in advance. Sincerely Anthony University of Toronto From owner-chemistry@ccl.net Mon Nov 19 10:25:00 2007 From: "drmsaravanan=aim.com" To: CCL Subject: CCL: Looking for a structure to name conversion software Message-Id: <-35636-071116054040-11028-Ciysd3D8KLD8RIvOT7bgyQ#server.ccl.net> X-Original-From: drmsaravanan[*]aim.com Content-Type: multipart/alternative; boundary="--------MB_8C9F65424BD9278_898_3529_webmail-mf04.sysops.aol.com" Date: Fri, 16 Nov 2007 05:39:47 -0500 MIME-Version: 1.0 Sent to CCL by: drmsaravanan%a%aim.com ----------MB_8C9F65424BD9278_898_3529_webmail-mf04.sysops.aol.com Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Hi All, Is there any?tool? to convert?1000 structures to name at a stretch? it would be better if it is available freely. regards, M. Saravanan ________________________________________________________________________ Check Out the new free AIM(R) Mail -- Unlimited storage and industry-leading spam and email virus protection. ----------MB_8C9F65424BD9278_898_3529_webmail-mf04.sysops.aol.com Content-Transfer-Encoding: 7bit Content-Type: text/html; charset="us-ascii"
Hi All,

Is there any tool  to convert 1000 structures to name at a stretch? it would be better if it is available freely.

regards,

M. Saravanan
Check Out the new free AIM(R) Mail -- Unlimited storage and industry-leading spam and email virus protection.
----------MB_8C9F65424BD9278_898_3529_webmail-mf04.sysops.aol.com-- From owner-chemistry@ccl.net Mon Nov 19 12:12:00 2007 From: "Oliver T. Hofmann o.hofmann]^[tugraz.at" To: CCL Subject: CCL:G: G03: Counterpoise correction / Unable to project occupied orbitals ! Message-Id: <-35637-071119105844-29265-qZ4XzJUqunxVEVxADJqfxA/a\server.ccl.net> X-Original-From: "Oliver T. Hofmann" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 19 Nov 2007 16:58:24 +0100 MIME-Version: 1.0 Sent to CCL by: "Oliver T. Hofmann" [o.hofmann[a]tugraz.at] Dear CCLlers, I`m trying to perform a Counterpoise-corrected single point calculation in Gaussian03 on a rather large system containing 52 atoms. My command line reads: # rhf / lanl2dz scf=(tight,MaxCycle=512) symm=loose pseudo=lanl2 MaxDisk=25GB However, after some time of calculation (i.e, several days), it stops with the error message: Unable to project occupied orbitals ! Similar, smaller systems with similar command lines work fine. Does anybody know where my problem comes from, or what I can do against it? Thanks in advance Oliver From owner-chemistry@ccl.net Mon Nov 19 12:47:00 2007 From: "Imran Predhanekar imranpkm]~[gmail.com" To: CCL Subject: CCL: NBO view Message-Id: <-35638-071119121912-17512-zOwLTmhGM9k2N/kC23QQCg/./server.ccl.net> X-Original-From: "Imran Predhanekar" Date: Mon, 19 Nov 2007 12:19:08 -0500 Sent to CCL by: "Imran Predhanekar" [imranpkm+/-gmail.com] Hi all Is there any free software availble to view NBO orbitals/results? Help will be gratefully acknowledged. regards Imran From owner-chemistry@ccl.net Mon Nov 19 13:53:00 2007 From: "Greg Warren greg!=!eyesopen.com" To: CCL Subject: CCL: Looking for a structure to name conversion software Message-Id: <-35639-071119132838-5111-bjC6uj7NpIFy8q5EzADyIw:-:server.ccl.net> X-Original-From: Greg Warren Content-Type: multipart/alternative; boundary="------------080402090103070809010200" Date: Mon, 19 Nov 2007 10:35:23 -0700 MIME-Version: 1.0 Sent to CCL by: Greg Warren [greg^^eyesopen.com] This is a multi-part message in MIME format. --------------080402090103070809010200 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit If you are an academic researcher then the OpenEye name to structure and structure to name toolkit Lexichem easily handles 1000 structures and can be obtained at no cost. http://www.eyesopen.com/products/toolkits/lexichem.html Greg -- ======================================== Gregory Warren, PhD OpenEye Scientific Software, Inc 9 Bisbee Court, Suite D Santa Fe, NM 87508 (505) 473-7385 ext 50 mailto:greg],[eyesopen.com ======================================== drmsaravanan=aim.com wrote: > > Hi All, > > Is there any tool to convert 1000 structures to name at a stretch? it > would be better if it is available freely. > > regards, > > M. Saravanan > ------------------------------------------------------------------------ > *Check Out the new free AIM(R) Mail* > > -- Unlimited storage and industry-leading spam and email virus protection. --------------080402090103070809010200 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit If you are an academic researcher then the OpenEye name to structure and structure to name toolkit Lexichem easily handles 1000 structures and can be obtained at no cost.

http://www.eyesopen.com/products/toolkits/lexichem.html

Greg
-- 
========================================
Gregory Warren, PhD
OpenEye Scientific Software, Inc
9 Bisbee Court, Suite D
Santa Fe, NM 87508
(505) 473-7385 ext 50
mailto:greg],[eyesopen.com
========================================

drmsaravanan=aim.com wrote:

Hi All,

Is there any tool  to convert 1000 structures to name at a stretch? it would be better if it is available freely.

regards,

M. Saravanan
Check Out the new free AIM(R) Mail -- Unlimited storage and industry-leading spam and email virus protection.





--------------080402090103070809010200--


From owner-chemistry@ccl.net Mon Nov 19 14:28:01 2007
From: "Isaac Bersuker bersuker[-]mail.cm.utexas.edu" 
To: CCL
Subject: CCL:G: NLO hyperpolarizability calculation --> gamma tensors (THG)?
Message-Id: <-35640-071119134633-12479-j8kt1egSn+HN11jh5UgsEw===server.ccl.net>
X-Original-From: Isaac Bersuker 
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=KOI8-R; format=flowed
Date: Mon, 19 Nov 2007 12:46:04 -0600
MIME-Version: 1.0


Sent to CCL by: Isaac Bersuker [bersuker%x%mail.cm.utexas.edu]
Dear Anthony De Crisci

When calculating first and second hyperpolarizability along with linear 
hyperpolarizability have a look into I. B. Bersuker and I. Ya. Ogurtsov, 
Adv. Quant. Chem. 18, 1-84 (1986).

Isaac B. Bersuker

Institute for Theoretical Chemistry
The University of Texas at Austin
Chem & Biochem Department
1 University Station A5300
Austin, TX 78712-0165
Phone: (512) 471-4671; Fax: (512) 471-8696
E-mail: bersuker**cm.utexas.edu
http://www.cm.utexas.edu/directory/isaac_bersuker/ 



Anthony De Crisci antonio.decrisci+/-utoronto.ca wrote:
> Sent to CCL by: "Anthony  De Crisci" [antonio.decrisci::utoronto.ca]
> Hello All,
>
> Im investigating nonlinear optical (NLO) properties of single molecules (i.e. first and second hyperpolarizability along with linear hyperpolarizability). I was able to calculate the tensors for mu, alpha and beta using the keywords 'polar' and 'CPHF=ReFreq' with an input wavelength, but im not able to calculate the gamma tensors. Some searches in the archive have had limited hits and they lead to MOPAC and ADF, is Gaussian not able to calculate gamma (or the second hyperpolarizability or third harmonic generation)? Would anybody know how I can calculate the gamma tensors using G03W?
>
> Thanks in advance.
>
> Sincerely
> Anthony
> University of Toronto>
>
>   

--


From owner-chemistry@ccl.net Mon Nov 19 18:31:01 2007
From: "ysubboti###ucalgary.ca" 
To: CCL
Subject: CCL:G: NBO view
Message-Id: <-35641-071119172948-24783-8S3XaAaEF0PUM/xF6GO80g . server.ccl.net>
X-Original-From: ysubboti===ucalgary.ca
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Mon, 19 Nov 2007 14:37:36 -0700 (MST)
MIME-Version: 1.0


Sent to CCL by: ysubboti%a%ucalgary.ca
Hi Imran
You can use those programms:
gOpenMol
http://www.csc.fi/gopenmol/
http://www.csc.fi/english/pages/g0penMol/gallery/aspirin_mo.jpg

and
http://www.cmbi.ru.nl/molden/molden.html

Just be sure that you have stored NBO orbitals in your chk file.
then use this manual to visualize
http://educ.gaussian.com/visual/Orbs/index.htm

My best
Julia


>
> Sent to CCL by: "Imran  Predhanekar" [imranpkm+/-gmail.com]
> Hi all
>
> Is there any free software availble to view NBO orbitals/results?
> Help will be gratefully acknowledged.
>
> regards
> Imran>
>
>
>
>


From owner-chemistry@ccl.net Mon Nov 19 23:13:00 2007
From: "Sue Lam chsue2004 a yahoo.com" 
To: CCL
Subject: CCL:G: AW: CIS Optimization for the First Singlet Excited State
Message-Id: <-35642-071119230421-21103-okD5Yr3S8UJDuB29pcPWNQ]![server.ccl.net>
X-Original-From: Sue Lam 
Content-Transfer-Encoding: 8bit
Content-Type: multipart/alternative; boundary="0-2016702472-1195527849=:39496"
Date: Mon, 19 Nov 2007 19:04:09 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Sue Lam [chsue2004-$-yahoo.com]
--0-2016702472-1195527849=:39496
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit

Dear Markus

  Thank you very much for your suggestion. 
   
  The compound that I have studied do not have any symmetry. In my case, the LUMO and LUMO+1 is mixed. That might caused the problem for the interchange of the excited states.
   
  The basis set that I used is 6-31g* for all atoms. Is the optimization more easiler to get converged with Calcall keyword?
   
  Best regards,
  Sue
   
  

"Markus Thut markus.thut[-]iac.unibe.ch"  wrote:
  
Sent to CCL by: "Markus Thut" [markus.thut+/-iac.unibe.ch]
Dear Sue

We usedd to encounter this problem too. What we found is that

i) upon interchange of the excited states, the electronic character of the
two states interchange. Thus, a "major" change in geometry occurs upon this
change. Please check the evolution of your optimized molecule.

ii) Usually, such interchanges occur due to symmetry-breaking optimization
steps. Sometimes, you can prevent interchanges by restricting the
optimization to e.g. Cs instead of C1, even though the cluster/molecule you
are optimizing is presumably C1.

iii) if you have a symmetry wich allows optimizations for a' or a"
transitions, try to optimize for the desired transition (you can do this in
TURBOMOLE, I'm not sure about Gaussian03). In this case, you should get a
minima for the a' and on for the a" transition. Comparing these two
geometries, you should find the structural change responsible for the
interchange of the two states. We found, for example thath for
hydroxyquinolines, such an interchage is induced by a significant change of
the angle of the quinone-N.

iv) there might be some problems with your basis set (inducing structural
changes and so on), maybe you first choose a standard basis set?

v) try the CalcAll parameter for the opt command.

Cheers,

Markus


> -----Ursprüngliche Nachricht-----
> Von: owner-chemistry .. ccl.net [mailto:owner-chemistry .. ccl.net]
> Gesendet: Samstag, 17. November 2007 03:05
> An: Thut, Markus
> Betreff: CCL: CIS Optimization for the First Singlet Excited State
> 
> 
> Sent to CCL by: "Sue L" [chsue2004 ~~ yahoo.com]
> Hi all,
> 
> I have performed a CIS optimization for the first singlet excited state
> with the keywords #n cis(root=1,direct) gen opt
> 
> However, the optimization cannot be converged. I found that in the middle
> of the optimization, the first- and second- excited state swapped, as
> indicated in the section of Excitation energies and oscillator strength
> (as below).
> 
> ---------
> Excited State 1: Singlet-A 3.7320 eV 332.22 nm f=0.1634
> 93 -> 94 0.67286
> This state for optimization and/or second-order correction.
> Copying the excited state density for this state as the 1-particle RhoCI
> density.
> 
> Excited State 2: Singlet-A 5.5654 eV 222.78 nm f=0.2648
> 91 -> 94 -0.12140
> 91 -> 96 -0.14274
> 92 -> 94 0.46889
> 92 -> 95 -0.14756
> 93 -> 95 -0.35249
> ---------
> 
> ---------
> Excited State 1: Singlet-A 5.5227 eV 224.50 nm f=0.2035
> 91 -> 94 -0.11890
> 91 -> 95 -0.11553
> 91 -> 96 -0.13341
> 92 -> 94 0.46589
> 92 -> 95 -0.17450
> 93 -> 95 -0.35340
> This state for optimization and/or second-order correction.
> Copying the excited state density for this state as the 1-particle RhoCI
> density.
> 
> Excited State 2: Singlet-A 4.0937 eV 302.86 nm f=0.1943
> 92 -> 95 -0.11059
> 93 -> 94 0.66385
> --------
> 
> Could anyone know what the problem is?
> 
> Thank you very much.
> 
> Sue> > > 
> =http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt---------------------------------
Never miss a thing.   Make Yahoo your homepage.
--0-2016702472-1195527849=:39496
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit


Dear Markus
  
Thank you very much for your suggestion. 
  
 
  
The compound that I have studied do not have any symmetry. In my case, the LUMO and LUMO+1 is mixed. That might caused the problem for the interchange of the excited states.
  
 
  
The basis set that I used is 6-31g* for all atoms. Is the optimization more easiler to get converged with Calcall keyword?
  
 
  
Best regards,
  
Sue
  
 
  


"Markus Thut markus.thut[-]iac.unibe.ch" <owner-chemistry(0)ccl.net> wrote:
  

Sent to CCL by: "Markus Thut" [markus.thut+/-iac.unibe.ch]
Dear Sue

We usedd to encounter this problem too. What we found is that

i) upon interchange of the excited states, the electronic character of
 the
two states interchange. Thus, a "major" change in geometry occurs upon this
change. Please check the evolution of your optimized molecule.

ii) Usually, such interchanges occur due to symmetry-breaking optimization
steps. Sometimes, you can prevent interchanges by restricting the
optimization to e.g. Cs instead of C1, even though the cluster/molecule you
are optimizing is presumably C1.

iii) if you have a symmetry wich allows optimizations for a' or a"
transitions, try to optimize for the desired transition (you can do this in
TURBOMOLE, I'm not sure about Gaussian03). In this case, you should get a
minima for the a' and on for the a" transition. Comparing these two
geometries, you should find the structural change responsible for the
interchange of the two states. We found, for example thath for
hydroxyquinolines, such an interchage is induced by a significant change of
the angle of the quinone-N.

iv) there might
 be some problems with your basis set (inducing structural
changes and so on), maybe you first choose a standard basis set?

v) try the CalcAll parameter for the opt command.

Cheers,

Markus


> -----Ursprüngliche Nachricht-----
> Von: owner-chemistry .. ccl.net [mailto:owner-chemistry .. ccl.net]
> Gesendet: Samstag, 17. November 2007 03:05
> An: Thut, Markus
> Betreff: CCL: CIS Optimization for the First Singlet Excited State
> 
> 
> Sent to CCL by: "Sue L" [chsue2004 ~~ yahoo.com]
> Hi all,
> 
> I have performed a CIS optimization for the first singlet excited state
> with the keywords #n cis(root=1,direct) gen opt
> 
> However, the optimization cannot be converged. I found that in the middle
> of the optimization, the first- and second- excited state swapped, as
> indicated in the section of Excitation energies and oscillator strength
> (as
 below).
> 
> ---------
> Excited State 1: Singlet-A 3.7320 eV 332.22 nm f=0.1634
> 93 -> 94 0.67286
> This state for optimization and/or second-order correction.
> Copying the excited state density for this state as the 1-particle RhoCI
> density.
> 
> Excited State 2: Singlet-A 5.5654 eV 222.78 nm f=0.2648
> 91 -> 94 -0.12140
> 91 -> 96 -0.14274
> 92 -> 94 0.46889
> 92 -> 95 -0.14756
> 93 -> 95 -0.35249
> ---------
> 
> ---------
> Excited State 1: Singlet-A 5.5227 eV 224.50 nm f=0.2035
> 91 -> 94 -0.11890
> 91 -> 95 -0.11553
> 91 -> 96 -0.13341
> 92 -> 94 0.46589
> 92 -> 95 -0.17450
> 93 -> 95 -0.35340
> This state for optimization and/or second-order correction.
> Copying the excited state density for this state as the 1-particle RhoCI
> density.
> 
> Excited
 State 2: Singlet-A 4.0937 eV 302.86 nm f=0.1943
> 92 -> 95 -0.11059
> 93 -> 94 0.66385
> --------
> 
> Could anyone know what the problem is?
> 
> Thank you very much.
> 
> Sue
> 
> 
> 
>
>> > > > > >
> 
>
> > > 
> => 
> 


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml

Job: http://www.ccl.net/jobshttp://www.ccl.net/spammers.txt




 

      
Never miss a thing.   Make Yahoo your homepage.


--0-2016702472-1195527849=:39496--