From owner-chemistry@ccl.net Fri Apr 5 01:50:01 2013 From: "John Keller jwkeller|alaska.edu" To: CCL Subject: CCL:G: how to calculate energy in kcal/mol for a particular temperature Message-Id: <-48527-130405011352-18053-TuYrBG8SHxVF/H7W2Kq+Yw:+:server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=047d7b111bad9303a804d996265a Date: Thu, 4 Apr 2013 21:13:42 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller[a]alaska.edu] --047d7b111bad9303a804d996265a Content-Type: text/plain; charset=ISO-8859-1 Hi Ashutosh, You can use the Eyring-Polanyi equation to calculate k the unimolecular rate constant, given Gibbs Free Energy of Activation delGdoubledagger. Google "Eyring equation wiki" to see the equation written out. To a good approximation at moderate temperatures, the free energy of activation is not dependent on temperature. Reactions go faster at higher temperatures because a higher proportion of molecules have attained a kinetic energy greater or equal to the free energy of activation. To estimate free energy of activation, you would need to optimize and do frequency calculation for the starting compound and transition state, and take the difference in free energies between these two. Locating the T.S. is sometimes difficult: if you are using Gaussian, the Opt=TS, or OPT=QST2, or Opt=QST3 methods are used. Good luck! John Keller On Thu, Apr 4, 2013 at 7:17 PM, ashutosh gupta ashu1809 a gmail.com < owner-chemistry%x%ccl.net> wrote: > Dear All, > > Normally it is assumed that if the activation barrier is less than 20 > kcal/mol, then the reaction occurs at ROOM TEMPERATURE. > > how do we calculate it? > what is its formula? > > how can we know corresponding energy in kcal/mol for some other > temperature say 70 degree Celsius. > > thanking you. > > kind regards and best wishes > ashutosh > varanasi India > --047d7b111bad9303a804d996265a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Ashutosh,
You ca= n use the Eyring-Polanyi equation to calculate k the unimolecular rate cons= tant, given Gibbs Free Energy of Activation delGdoubledagger. Google "= Eyring equation wiki" to see the equation written out.

To a good approximation at moderate temperatures, the free energy= of activation is not dependent on temperature. Reactions go faster at high= er temperatures because a higher proportion of molecules have attained a ki= netic energy greater or equal to the free energy of activation.

To estimate free energy of activation, you would need to optimize= and do frequency calculation for the starting compound and transition stat= e, and take the difference in free energies between these two. Locating the= T.S. is sometimes difficult: if you are using Gaussian, the Opt=3DTS, or O= PT=3DQST2, or Opt=3DQST3 methods are used.

Good luck!
John Keller



On Thu, Apr 4, 2013 at 7:17= PM, ashutosh gupta ashu1809 a gmail.com <= span dir=3D"ltr"><owner-chemistry%x%ccl.net> wrote:
Dear All,

Normally it is assumed that if the activation barrier i= s less than 20 kcal/mol, then the reaction occurs at ROOM TEMPERATURE.

how do we calculate it?
what is its formula?=

how =A0can =A0we know corresponding energy in kcal/mol = for some other temperature say 70 degree Celsius.=A0

thanking you.

kind regards and best wishes=A0
ashutosh
varanasi India

--047d7b111bad9303a804d996265a-- From owner-chemistry@ccl.net Fri Apr 5 03:10:00 2013 From: "Mehboob Alam mehboob.cu%a%gmail.com" To: CCL Subject: CCL:G: How to calculate the charge and multisiplity of Gaussian 98 Message-Id: <-48528-130404223149-7013-qgh8SpPtUVi3u8dNBJ0BcQ(-)server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=089e01184a60464a1704d993e30f Date: Fri, 5 Apr 2013 08:01:43 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu .. gmail.com] --089e01184a60464a1704d993e30f Content-Type: text/plain; charset=ISO-8859-1 The charge should be -4 and multiplicity 1. Best of luck, Mehboob On Fri, Apr 5, 2013 at 4:39 AM, typ2469 typ2469 _ 126.com < owner-chemistry-$-ccl.net> wrote: > Hi > The charge and Multiplicity are -2 and 1 for [SO4]2- anion, and my > question is: when the calcalated system have two [SO4]2- anions, what are > the Charge and Multiplicity for the two anions system for Gaussian > calculation? Thank you very much! > > Best wishes > > Dr. Yi-Ping Tong > > > --089e01184a60464a1704d993e30f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
The charge should be -4 and multiplicity 1.

=
Best of luck,
Mehboob


On Fri, Apr 5, 2013 at 4:39 = AM, typ2469 typ2469 _ 126.com <owner-= chemistry-$-ccl.net> wrote:
Hi
The charge and=A0Multiplicity are=A0 -2 and 1 for [SO4]2-=A0=A0anion, = and my question is: when the calcalated system have two [SO4]2- anions,=A0 = what are the Charge and=A0Multiplicity for the two anions system for Gaussi= an calculation?=A0 Thank you very much!
=A0
Best wishes
=A0
Dr. Yi-Ping Tong=A0


<= span>

--089e01184a60464a1704d993e30f-- From owner-chemistry@ccl.net Fri Apr 5 03:45:00 2013 From: "Andreas Klamt klamt[#]cosmologic.de" To: CCL Subject: CCL: correction of my comment on MO's in Solvent Message-Id: <-48529-130405021326-16156-3Gv7iPWagFOS4xQ0m0WzHQ!^!server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 05 Apr 2013 08:13:06 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt[*]cosmologic.de] Dear colleagues, after some critical questions by colleagues, I need to correct myself with respect to my previous statement on the meaning of the MOs in continuum solvents: The MOs do make sense and they will be the same in both of the two implementations, i.e by either considering the total polarization charges as prividing an external field and aditing the penalty for the polarization energy costs at the end, or by considering the solvent response as an indirect charge-charge iteractions (in addition to the direct Coulomb interaction), i.e. representing it as additional nuclei-nuclei, nuclei-electron, and electron-electron interaction. As long as we are on the SCF level (i.e. Hartree-Fock or DFT) in both cases the final FOCK matrix is identical and hence orbitals and orbital energies will be identical. Just for subsequent perturbation treatment it is useful to realize that the continuum interaction has one-electron and two-electron contributions. Sorry for any confusion which I may have caused Andreas Am 31.03.2013 16:17, schrieb Andreas Klamt klamt,,cosmologic.de: > > Sent to CCL by: Andreas Klamt [klamt{=}cosmologic.de] > Since my first two attempts were not posted yet, here again my comment: > > Dear Ramesh, > > this is a good question. In the way as most continuum models are > implemented nowadays, the orbitals do not make much sense, because the > polarization charges are completely treated as external field, and the > energy for generatig the field is added to the total energy of the > molecule after the SCF has achieved. In my original COSMO > implementation in MOPAC I followed a different concept, considering > the continuum contribution as an indirect charge-charge interaction. > In that way you have additional nuclei-nuclei-interactions, additional > nuclei-electron-interactions (added to the one electron Hamiltonian, > and additional electron-electron interactions, added to the > two-electron-interactions. Thus the continuum interactions enter the > orbitals in a perfectly analogous way to the Coulomb interactions. A > post-correction for the self energy of the polarization field is not > required, since all energy contributions already take it into account > by the factor 1/2. While the total energy, and all expectation values > will be exactly the same in both implementations, the orbital energies > produced in that way are considerably different from thse in the > standard way, but I am convinced they make more sense. (Without > understand it in detail, Zerner and coworker had earlier called the > models as model A and B, see Szafran, et al. J. Comp. Chem 1993 ....) > > Please note the difference of the models for the orbitals: In the > standard implementation, the electrons in the LUMO "see" the > polarization charge polarization charges produced by the ground state > electron density, i.e. the change of the polarization charges due to > the excitation to the LUMO is missing. > > But I am afraid, currently no implementation of PCM or COSMO following > the Coulomb energy analogy is available. While writing this I realize > that I may be wrong: The GAMESS COSMO implementation may still have > it. Kim Baldridge should know about this best. > > Best regards > > Andreashttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> From owner-chemistry@ccl.net Fri Apr 5 05:45:00 2013 From: "Jean Jules Fifen julesfifen|-|gmail.com" To: CCL Subject: CCL:G: How to calculate the charge and multisiplity of Gaussian 98 Message-Id: <-48530-130405051639-20877-SD6n+YI/WZ0C5ccRzXd83A * server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=e89a8f23440f49a08504d9998a93 Date: Fri, 5 Apr 2013 10:16:20 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen=-=gmail.com] --e89a8f23440f49a08504d9998a93 Content-Type: text/plain; charset=ISO-8859-1 Dear Dr. Yi-Ping Tong, The charge or the multiplicity do not depend on the software used. In your case, the charge is -2x2=-4 and the multiplicity is ((0+0)x2)+1=1. By definition, the multiplicity is 2S+1, with S the total spin of your system. With best regards, On 5 April 2013 00:09, typ2469 typ2469 _ 126.com wrote: > Hi > The charge and Multiplicity are -2 and 1 for [SO4]2- anion, and my > question is: when the calcalated system have two [SO4]2- anions, what are > the Charge and Multiplicity for the two anions system for Gaussian > calculation? Thank you very much! > > Best wishes > > Dr. Yi-Ping Tong > > > -- *J. Jules Fifen.* Department of Physics, University of Ngaoundere, Cameroon. On 5 April 2013 00:09, typ2469 typ2469 _ 126.com wrote: > Hi > The charge and Multiplicity are -2 and 1 for [SO4]2- anion, and my > question is: when the calcalated system have two [SO4]2- anions, what are > the Charge and Multiplicity for the two anions system for Gaussian > calculation? Thank you very much! > > Best wishes > > Dr. Yi-Ping Tong > > > -- *J. Jules Fifen.* --e89a8f23440f49a08504d9998a93 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Dr. Yi-Ping Tong,
The charge or the = multiplicity do not depend on the software used.
In your case, the charg= e is -2x2=3D-4 and the multiplicity is ((0+0)x2)+1=3D1.
By definition, the multiplicity is 2S+1, with S the tot= al spin of your system.

With best regards,


On 5 April 2013 00:09, typ2469 typ2469 _ 126.com <owner-chemistry]|[ccl.net> wrote:=
Hi
The charge and=A0Multiplicity are=A0 -2 and 1 for [SO4]2-=A0=A0anion, = and my question is: when the calcalated system have two [SO4]2- anions,=A0 = what are the Charge and=A0Multiplicity for the two anions system for Gaussi= an calculation?=A0 Thank you very much!
=A0
Best wishes
=A0
Dr. Yi-Ping Tong=A0


<= span>



--
<= b>J. Jules Fifen.
Department of Physics,
University of Ngaoundere, Cameroon.



O= n 5 April 2013 00:09, typ2469 typ2469 _ 126.com<= /a> <owner-chemistry]|[ccl.net> wrote:
Hi
The charge and=A0Multiplicity are=A0 -2 and 1 for [SO4]2-=A0=A0anion, = and my question is: when the calcalated system have two [SO4]2- anions,=A0 = what are the Charge and=A0Multiplicity for the two anions system for Gaussi= an calculation?=A0 Thank you very much!
=A0
Best wishes
=A0
Dr. Yi-Ping Tong=A0


<= span>



--
<= b>J. Jules Fifen.
--e89a8f23440f49a08504d9998a93-- From owner-chemistry@ccl.net Fri Apr 5 06:19:00 2013 From: "Jean Jules Fifen julesfifen _ gmail.com" To: CCL Subject: CCL:G: how to calculate energy in kcal/mol for a particular temperature Message-Id: <-48531-130405060014-27834-nc2KB1/NdWwT/6tkkI9Pew]_[server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=e89a8f23440f4c7de704d99a266b Date: Fri, 5 Apr 2013 10:59:57 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen===gmail.com] --e89a8f23440f4c7de704d99a266b Content-Type: text/plain; charset=ISO-8859-1 You can do all the above calculations at a given temperature. Just add the appropriate keyword in your input file. For gaussian: #... temperature=343.15 With best regards, On 5 April 2013 06:13, John Keller jwkeller|alaska.edu < owner-chemistry{:}ccl.net> wrote: > Hi Ashutosh, > You can use the Eyring-Polanyi equation to calculate k the unimolecular > rate constant, given Gibbs Free Energy of Activation delGdoubledagger. > Google "Eyring equation wiki" to see the equation written out. > > To a good approximation at moderate temperatures, the free energy of > activation is not dependent on temperature. Reactions go faster at higher > temperatures because a higher proportion of molecules have attained a > kinetic energy greater or equal to the free energy of activation. > > To estimate free energy of activation, you would need to optimize and do > frequency calculation for the starting compound and transition state, and > take the difference in free energies between these two. Locating the T.S. > is sometimes difficult: if you are using Gaussian, the Opt=TS, or OPT=QST2, > or Opt=QST3 methods are used. > > Good luck! > John Keller > > > > On Thu, Apr 4, 2013 at 7:17 PM, ashutosh gupta ashu1809 a gmail.com < > owner-chemistry]~[ccl.net> wrote: > >> Dear All, >> >> Normally it is assumed that if the activation barrier is less than 20 >> kcal/mol, then the reaction occurs at ROOM TEMPERATURE. >> >> how do we calculate it? >> what is its formula? >> >> how can we know corresponding energy in kcal/mol for some other >> temperature say 70 degree Celsius. >> >> thanking you. >> >> kind regards and best wishes >> ashutosh >> varanasi India >> > > -- *J. Jules Fifen.* Deo On 5 April 2013 06:13, John Keller jwkeller|alaska.edu < owner-chemistry{:}ccl.net> wrote: > Hi Ashutosh, > You can use the Eyring-Polanyi equation to calculate k the unimolecular > rate constant, given Gibbs Free Energy of Activation delGdoubledagger. > Google "Eyring equation wiki" to see the equation written out. > > To a good approximation at moderate temperatures, the free energy of > activation is not dependent on temperature. Reactions go faster at higher > temperatures because a higher proportion of molecules have attained a > kinetic energy greater or equal to the free energy of activation. > > To estimate free energy of activation, you would need to optimize and do > frequency calculation for the starting compound and transition state, and > take the difference in free energies between these two. Locating the T.S. > is sometimes difficult: if you are using Gaussian, the Opt=TS, or OPT=QST2, > or Opt=QST3 methods are used. > > Good luck! > John Keller > > > > On Thu, Apr 4, 2013 at 7:17 PM, ashutosh gupta ashu1809 a gmail.com < > owner-chemistry]~[ccl.net> wrote: > >> Dear All, >> >> Normally it is assumed that if the activation barrier is less than 20 >> kcal/mol, then the reaction occurs at ROOM TEMPERATURE. >> >> how do we calculate it? >> what is its formula? >> >> how can we know corresponding energy in kcal/mol for some other >> temperature say 70 degree Celsius. >> >> thanking you. >> >> kind regards and best wishes >> ashutosh >> varanasi India >> > > -- *J. Jules Fifen.* On 5 April 2013 06:13, John Keller jwkeller|alaska.edu < owner-chemistry{:}ccl.net> wrote: > Hi Ashutosh, > You can use the Eyring-Polanyi equation to calculate k the unimolecular > rate constant, given Gibbs Free Energy of Activation delGdoubledagger. > Google "Eyring equation wiki" to see the equation written out. > > To a good approximation at moderate temperatures, the free energy of > activation is not dependent on temperature. Reactions go faster at higher > temperatures because a higher proportion of molecules have attained a > kinetic energy greater or equal to the free energy of activation. > > To estimate free energy of activation, you would need to optimize and do > frequency calculation for the starting compound and transition state, and > take the difference in free energies between these two. Locating the T.S. > is sometimes difficult: if you are using Gaussian, the Opt=TS, or OPT=QST2, > or Opt=QST3 methods are used. > > Good luck! > John Keller > > > > On Thu, Apr 4, 2013 at 7:17 PM, ashutosh gupta ashu1809 a gmail.com < > owner-chemistry]~[ccl.net> wrote: > >> Dear All, >> >> Normally it is assumed that if the activation barrier is less than 20 >> kcal/mol, then the reaction occurs at ROOM TEMPERATURE. >> >> how do we calculate it? >> what is its formula? >> >> how can we know corresponding energy in kcal/mol for some other >> temperature say 70 degree Celsius. >> >> thanking you. >> >> kind regards and best wishes >> ashutosh >> varanasi India >> > > -- *J. Jules Fifen.* On 5 April 2013 06:13, John Keller jwkeller|alaska.edu < owner-chemistry{:}ccl.net> wrote: > Hi Ashutosh, > You can use the Eyring-Polanyi equation to calculate k the unimolecular > rate constant, given Gibbs Free Energy of Activation delGdoubledagger. > Google "Eyring equation wiki" to see the equation written out. > > To a good approximation at moderate temperatures, the free energy of > activation is not dependent on temperature. Reactions go faster at higher > temperatures because a higher proportion of molecules have attained a > kinetic energy greater or equal to the free energy of activation. > > To estimate free energy of activation, you would need to optimize and do > frequency calculation for the starting compound and transition state, and > take the difference in free energies between these two. Locating the T.S. > is sometimes difficult: if you are using Gaussian, the Opt=TS, or OPT=QST2, > or Opt=QST3 methods are used. > > Good luck! > John Keller > > > > On Thu, Apr 4, 2013 at 7:17 PM, ashutosh gupta ashu1809 a gmail.com < > owner-chemistry]~[ccl.net> wrote: > >> Dear All, >> >> Normally it is assumed that if the activation barrier is less than 20 >> kcal/mol, then the reaction occurs at ROOM TEMPERATURE. >> >> how do we calculate it? >> what is its formula? >> >> how can we know corresponding energy in kcal/mol for some other >> temperature say 70 degree Celsius. >> >> thanking you. >> >> kind regards and best wishes >> ashutosh >> varanasi India >> > > -- *J. Jules Fifen.* --e89a8f23440f4c7de704d99a266b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
You can do all the above calculations at a g= iven temperature. Just add the appropriate keyword in your input file. For = gaussian: #... temperature=3D343.15

With best regards,


On 5 April 2013 06:13, John Keller j= wkeller|alaska.edu <= owner-chemistr= y{:}ccl.net> wrote:
Hi Ashutosh,
You can use the Eyring-Polanyi = equation to calculate k the unimolecular rate constant, given Gibbs Free En= ergy of Activation delGdoubledagger. Google "Eyring equation wiki"= ; to see the equation written out.

To a good approximation at moderate temperatures, the free energy= of activation is not dependent on temperature. Reactions go faster at high= er temperatures because a higher proportion of molecules have attained a ki= netic energy greater or equal to the free energy of activation.

To estimate free energy of activation, you would need to optimize= and do frequency calculation for the starting compound and transition stat= e, and take the difference in free energies between these two. Locating the= T.S. is sometimes difficult: if you are using Gaussian, the Opt=3DTS, or O= PT=3DQST2, or Opt=3DQST3 methods are used.

Good luck!
John Keller



On Thu, Apr 4, 2013 at 7:17= PM, ashutosh gupta ashu1809 a gmail.com <owner-chemistry]~[ccl.net> wrote= :
Dear All,

Normally it is assumed that if the activation barrier i= s less than 20 kcal/mol, then the reaction occurs at ROOM TEMPERATURE.

how do we calculate it?
what is its formula?=

how =A0can =A0we know corresponding energy in kcal/mol = for some other temperature say 70 degree Celsius.=A0

thanking you.

kind regards and best wishes=A0
ashutosh
varanasi India




--
J. Jules Fifen.
Deo



On 5 Ap= ril 2013 06:13, John Keller jwkeller|alaska.e= du <owner-chemistry{:}ccl.net> wrote:
Hi Ashutosh,
You can use the Eyring-Polanyi = equation to calculate k the unimolecular rate constant, given Gibbs Free En= ergy of Activation delGdoubledagger. Google "Eyring equation wiki"= ; to see the equation written out.

To a good approximation at moderate temperatures, the free energy= of activation is not dependent on temperature. Reactions go faster at high= er temperatures because a higher proportion of molecules have attained a ki= netic energy greater or equal to the free energy of activation.

To estimate free energy of activation, you would need to optimize= and do frequency calculation for the starting compound and transition stat= e, and take the difference in free energies between these two. Locating the= T.S. is sometimes difficult: if you are using Gaussian, the Opt=3DTS, or O= PT=3DQST2, or Opt=3DQST3 methods are used.

Good luck!
John Keller



On Thu, Apr 4, 2013 at 7:17= PM, ashutosh gupta ashu1809 a gmail.com <owner-chemistry]~[ccl.net> wrote= :
Dear All,

Normally it is assumed that if the activation barrier i= s less than 20 kcal/mol, then the reaction occurs at ROOM TEMPERATURE.

how do we calculate it?
what is its formula?=

how =A0can =A0we know corresponding energy in kcal/mol = for some other temperature say 70 degree Celsius.=A0

thanking you.

kind regards and best wishes=A0
ashutosh
varanasi India




--
J. Jules Fifen.


On 5 Ap= ril 2013 06:13, John Keller jwkeller|alaska.e= du <owner-chemistry{:}ccl.net> wrote:
Hi Ashutosh,
You can use the Eyring-Polanyi = equation to calculate k the unimolecular rate constant, given Gibbs Free En= ergy of Activation delGdoubledagger. Google "Eyring equation wiki"= ; to see the equation written out.

To a good approximation at moderate temperatures, the free energy= of activation is not dependent on temperature. Reactions go faster at high= er temperatures because a higher proportion of molecules have attained a ki= netic energy greater or equal to the free energy of activation.

To estimate free energy of activation, you would need to optimize= and do frequency calculation for the starting compound and transition stat= e, and take the difference in free energies between these two. Locating the= T.S. is sometimes difficult: if you are using Gaussian, the Opt=3DTS, or O= PT=3DQST2, or Opt=3DQST3 methods are used.

Good luck!
John Keller



On Thu, Apr 4, 2013 at 7:17= PM, ashutosh gupta ashu1809 a gmail.com <owner-chemistry]~[ccl.net> wrote= :
Dear All,

Normally it is assumed that if the activation barrier i= s less than 20 kcal/mol, then the reaction occurs at ROOM TEMPERATURE.

how do we calculate it?
what is its formula?=

how =A0can =A0we know corresponding energy in kcal/mol = for some other temperature say 70 degree Celsius.=A0

thanking you.

kind regards and best wishes=A0
ashutosh
varanasi India




--
J. Jules Fifen.


O= n 5 April 2013 06:13, John Keller jwkeller|al= aska.edu <owner-chemistry{:}ccl.net> wrote:
Hi Ashutosh,
You can use the Eyring-Polanyi equation to calcula= te k the unimolecular rate constant, given Gibbs Free Energy of Activation = delGdoubledagger. Google "Eyring equation wiki" to see the equati= on written out.

To a good approximation at moderate temperatures, the free energy= of activation is not dependent on temperature. Reactions go faster at high= er temperatures because a higher proportion of molecules have attained a ki= netic energy greater or equal to the free energy of activation.

To estimate free energy of activation, you would need to optimize= and do frequency calculation for the starting compound and transition stat= e, and take the difference in free energies between these two. Locating the= T.S. is sometimes difficult: if you are using Gaussian, the Opt=3DTS, or O= PT=3DQST2, or Opt=3DQST3 methods are used.

Good luck!
John Keller



On Thu, Apr 4, 2013 at 7:17= PM, ashutosh gupta ashu1809 a gmail.com <owner-chemistry]~[ccl.net> wrote= :
Dear All,

Normally it is assumed that if the activation barrier i= s less than 20 kcal/mol, then the reaction occurs at ROOM TEMPERATURE.

how do we calculate it?
what is its formula?=

how =A0can =A0we know corresponding energy in kcal/mol = for some other temperature say 70 degree Celsius.=A0

thanking you.

kind regards and best wishes=A0
ashutosh
varanasi India




--
J. Jules Fifen.
--e89a8f23440f4c7de704d99a266b-- From owner-chemistry@ccl.net Fri Apr 5 06:55:00 2013 From: "Sergio Manzetti sergio.manzetti(_)gmx.com" To: CCL Subject: CCL:G: Error in Gaussian 03 Message-Id: <-48532-130405054409-22337-up8sq4Sww+3xLge/1mgXww!=!server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary263351365155020318085" Date: Fri, 05 Apr 2013 11:43:38 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti**gmx.com] --========GMXBoundary263351365155020318085 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear all, running a single point calculation with frequencies, at the cc-aug-pVQZ level of theory, I got this error message: **** Warning!!: The smallest alpha delta epsilon is 0.93132055D-01 Leave Link 801 at Tue Apr 2 10:15:50 2013, MaxMem= 1048576000 cpu: 0.8 (Enter /home/maaren/Gaussian64/g03/l1101.exe) Using compressed storage, NAtomX= 37. Will process 38 centers per pass. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Leave Link 1101 at Tue Apr 2 10:17:13 2013, MaxMem= 1048576000 cpu: 272.5 (Enter /home/maaren/Gaussian64/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Apr 2 10:17:22 2013, MaxMem= 1048576000 cpu: 7.3 (Enter /home/maaren/Gaussian64/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 37. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1048575702. G2DrvN: will do 19 centers at a time, making 2 passes doing MaxLOS=4. G2DrvN: IPasSy=1 do centers 0 through 18. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. G2DrvN: IPasSy=1 do centers 19 through 37. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. FoFDir/FoFCou used for L=0 through L=4. Leave Link 1110 at Thu Apr 4 15:24:03 2013, MaxMem= 1048576000 cpu: 764534.5 Internal input file was deleted! Error termination via Lnk1e at Thu Apr 4 15:24:08 2013. What does this imply, and which measure can be made to correct it? Cheers Sergio --========GMXBoundary263351365155020318085 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear all= , running a single point calculation with frequencies, at the cc-aug-pVQZ l= evel of theory, I got this error message:


 **** Warni= ng!!: The smallest alpha delta epsilon is  0.93132055D-01

&= nbsp;Leave Link  801 at Tue Apr  2 10:15:50 2013, MaxMem=3D 10485= 76000 cpu:       0.8
 (Enter /home/= maaren/Gaussian64/g03/l1101.exe)
 Using compressed storage, NAtom= X=3D    37.
 Will process  38 centers per pas= s.
 PrsmSu:  requested number of processors reduced to: = ;  3 ShMem   1 Linda.
 Leave Link 1101 at Tue Apr&= nbsp; 2 10:17:13 2013, MaxMem=3D 1048576000 cpu:     27= 2.5
 (Enter /home/maaren/Gaussian64/g03/l1102.exe)
 Use= density number 0.
 Symmetrizing basis deriv contribution to pola= r:
 IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
 Leave Link 11= 02 at Tue Apr  2 10:17:22 2013, MaxMem=3D 1048576000 cpu:  &= nbsp;    7.3
 (Enter /home/maaren/Gaussian64/g03/l= 1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=3D &nbs= p;  37.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFDir.
 G2= DrvN: MDV=3D    1048575702.
 G2DrvN: will do =   19 centers at a time, making    2 passes doing MaxLOS= =3D4.
 G2DrvN:  IPasSy=3D1 do centers   0 through&= nbsp; 18.
 Calling FoFCou, ICntrl=3D  3507 FMM=3DF I1Cent=3D=    0.
 FoFCou: FMM=3DF IPFlag=3D    = ;       0 FMFlag=3D    &n= bsp;      0 FMFlg1=3D     = ;      0
 NFxFlg=3D   &nb= sp;       0 DoJE=3DF BraDBF=3DF KetDBF=3DF Fu= lRan=3DT.
 Symmetry not used in FoFCou.
 G2DrvN:  = IPasSy=3D1 do centers  19 through  37.
 Calling FoFCou,= ICntrl=3D  3507 FMM=3DF I1Cent=3D   0.
 FoFDir/Fo= FCou used for L=3D0 through L=3D4.
 Leave Link 1110 at Thu Apr&nb= sp; 4 15:24:03 2013, MaxMem=3D 1048576000 cpu:  764534.5
 In= ternal input file was deleted!
 Error termination via Lnk1e at Th= u Apr  4 15:24:08 2013.


What does this imply, and whi= ch measure can be made to correct it?

Cheers

Sergio --========GMXBoundary263351365155020318085-- From owner-chemistry@ccl.net Fri Apr 5 08:24:00 2013 From: "sobereva sobjubao:_:yahoo.com.cn" To: CCL Subject: CCL:G: Electron Density cubic grid generation Message-Id: <-48533-130405041253-22181-+4ZjaptIjBvKQ6Z7i0CcvQ-*-server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="-381987588-515870243-1365149549=:60236" Date: Fri, 5 Apr 2013 16:12:29 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao-x-yahoo.com.cn] ---381987588-515870243-1365149549=:60236 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Gabriel Carvalho, =A0 AFAIK, there is no directly way to convert aux file to wfn file. wfn file c= an only be generated by the ab initio programs based on Gauss functions. Th= e method for obtaining wfn file via Gaussian and GAMESS-US=A0is described a= t the beginning of Chapter 4 of the manual. =A0 If you have any question about Multiwfn, please feel free to directly conta= ct me via the E-mail address given in Multiwfn website. =A0 Best wishes, =A0 Tian Lu=20 --- On Thu, 4/4/13, Gabriel Urquiza urquizagabes ~ gmail.com wrote: > From: Gabriel Urquiza urquizagabes ~ gmail.com Subject: CCL:G: Electron Density cubic grid generation To: "Lu, Tian " Date: Thursday, April 4, 2013, 11:47 PM Dear Eva (is that how should I call you?) Thank you very much for your tip! It's been helping along perfectly. It's j= ust what I need, plus it's faster than I hoped, and the best of it is that = it's opensource, that's a plus. Once more, thank you very much. Attentiously Gabriel Carvalho P.S. Would you know a program to convert from mopac .aux format to gaussian= .wfn? 2013/4/3 Gabriel Urquiza Dear Tian Lu, Thank you very much for your information, I think this might be exactly wha= t I'm looking for, however, I'm puzzled about the content of these .wfn fil= es. I've checked a few of them on the examples page and the overall layout = didn't seem to ring any bells. I have currently a gaussian .chk file of a b= enzene as well as its corresponding input, how do I go from that to a .wfn?= Is there a fast and reliable way to do that? Thanks once more for the tip, I'll keep going through the manual but apart = > from this difficulty with the filetypes, my doubt seems like its solved! Attentiously Gabriel Carvalho=A0 2013/4/3 sobereva sobjubao_-_yahoo.com.cn Sent to CCL by: sobereva [sobjubao\a/yahoo.com.cn] Hi, Please have a try Multiwfn (http://multiwfn.codeplex.com). You can use eith= er .fch or .wfn/.wfx file generated by Gaussian as input file for generatin= g cube file of electron density. This program provides rather flexible ways= to set up grid. For example, to generate the cube file of electron density= for H2O.wfn, after booting up Multiwfn you only need to input following co= mmands (the texts after the double slashes are comments): E:\H2O.wfn =A0 =A0// The file path 5 =A0 // Main function 5 1 =A0 // Electron density 3 =A0 // There will be about 1728000 grids in total, and the grid spacings = in X,Y,Z are exactly identical, namely cubic grid. You can also choose othe= r options to set up the grid, especially by option 4, you can directly spec= ify the grid spacings in X,Y,Z manually 2 =A0 // Export the grid data to density.cub in current folder For more about generating grid data in Multiwfn, please check Section 3.6 o= f the manual and the examples given in Section 4.5. Tian Lu --- On Wed, 4/3/13, Gabriel Aires Urquiza Carvalho gabrielcarvalho%quimica.= ufpb.br wrote: > From: Gabriel Aires Urquiza Carvalho gabrielcarvalho%quimica.ufpb.br > Subject: CCL:G: Electron Density cubic grid generation > To: "Lu, Tian " > Date: Wednesday, April 3, 2013, 2:37 AM > > Sent to CCL by: "Gabriel Aires Urquiza Carvalho" > [gabrielcarvalho**quimica.ufpb.br] > Dear CCL subscribers, > > > Is there any way I could get volumetric data of electron > density in the form > of a cubic voxelized grid? I have tried the gaussian > "cubegen" utility but it > doesn't neccessarily generates cubic grids, and I need those > to be cubic > because the other programs I'm using for my analysis can > only cubic binary > inputs and I'd rather not go through rewritting their code > unless I really > have to. > > It doesn't have to write the voxels in binary, I can convert > them to a binary > stream as an extra step in the process by writing a minor > Fortran utility, I > just need something to generate the voxels for me, in a > cubic arrangement. > > Thanks in advance! > > > Gabriel Aires Urquiza Carvalho > > gabrielcarvalho#,#quimica.ufpb.br > Programa de Ps-Graduao em Qumica > Departamento de Qumica > Universidade Federal da Paraba - Brazil > > > > -=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> > E-mail to subscribers: CHEMISTRY*_*ccl.net > or use: > =A0 =A0 =A0> > E-mail to administrators: CHEMISTRY-REQUEST*_*ccl.net > or use > =A0 =A0 =A0> =A0 =A0 =A0> =A0 =A0 =A0> > > -=3D This is automatically added to each message by the mailing script =3D- E-mail to subscribers: CHEMISTRY]^[ccl.net or use: =A0 =A0 =A0E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use =A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0---381987588-515870243-1365149549=:60236 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Gabriel Carvalho,
 
AFAIK, there is no directly way to convert aux file to wfn file. wfn f= ile can only be generated by the ab initio programs based on Gauss function= s. The method for obtaining wfn file via Gaussian and GAMESS-US is des= cribed at the beginning of Chapter 4 of the manual.
 
If you have any question about Multiwfn, please feel free to directly = contact me via the E-mail address given in Multiwfn website.
 
Best wishes,
 
Tian Lu


--- On Thu, 4/4/13, Gabriel Urquiza urquizagabes ~ gmail.co= m <owner-chemistry[-]ccl.net> wrote:

From: Gabriel Urquiza urquizagabes ~ gmail.com &l= t;owner-chemistry[-]ccl.net>
Subject: CCL:G: Electron Density cubic gri= d generation
To: "Lu, Tian " <sobjubao[-]yahoo.com.cn>
Da= te: Thursday, April 4, 2013, 11:47 PM

Dear Eva (is that how should I call you?)


Thank you very much for your tip! It's been helping along perfectly. I= t's just what I need, plus it's faster than I hoped, and the best of it is = that it's opensource, that's a plus. Once more, thank you very much.

Attentiously


Gabriel Carvalho

P.S. Would you know a program to convert from mopac .aux format to gau= ssian .wfn?


2013/4/3 Gabriel Urquiza <urquizagabes]^[gmail.com>
Dear Tian Lu,

Thank you very much for your information, I think this might= be exactly what I'm looking for, however, I'm puzzled about the content of= these .wfn files. I've checked a few of them on the examples page and the = overall layout didn't seem to ring any bells. I have currently a gaussian .= chk file of a benzene as well as its corresponding input, how do I go from = that to a .wfn? Is there a fast and reliable way to do that?

Thanks once more for the tip, I'll keep going through the manual but a= part from this difficulty with the filetypes, my doubt seems like its solve= d!


Attentiously


Gabriel Carvalho 


2013/4/3 sobereva sobjubao_-_yahoo.com= .cn <owner-chemistry]^[ccl.net>


Sent to CCL by: so= bereva [sobjubao\a/yahoo.com.cn]
Hi,

Please have a try Multiwfn (http://= multiwfn.codeplex.com). You can use either .fch or .wfn/.wfx file gener= ated by Gaussian as input file for generating cube file of electron density= . This program provides rather flexible ways to set up grid. For example, t= o generate the cube file of electron density for H2O.wfn, after booting up = Multiwfn you only need to input following commands (the texts after the dou= ble slashes are comments):

E:\H2O.wfn    // The file path<= BR>5   // Main function 5
1   // Electron density
3   = // There will be about 1728000 grids in total, and the grid spacings in X,Y= ,Z are exactly identical, namely cubic grid. You can also choose other options to= set up the grid, especially by option 4, you can directly specify the grid= spacings in X,Y,Z manually
2   // Export the grid data to density.= cub in current folder

For more about generating grid data in Multiwf= n, please check Section 3.6 of the manual and the examples given in Section= 4.5.

Tian Lu


--- On Wed, 4/3/13, Gabriel Aires Urquiza C= arvalho gabrielcarvalho%quimica.ufpb.br <owner-chemistry*_*ccl.net> wrote:

>= ; From: Gabriel Aires Urquiza Carvalho gabrielcarvalho%quimica.ufpb.br <owne= r-chemistry*_*cc= l.net>
> Subject: CCL:G: Electron Density cubic grid generatio= n
> To: "Lu, Tian " <sobjubao*_*yahoo.com.cn>
> Date: Wednesday, April 3, 201= 3, 2:37 AM
>
> Sent to CCL by: "Gabriel Aires Urquiza Carvalho"
> = [gabrielcarvalho**quimica.ufpb.br]
> Dear CCL subscribers,
>
>= ;
> Is there any way I could get volumetric data of electron
> = density in the form
> of a cubic voxelized grid? I have tried the gau= ssian
> "cubegen" utility but it
> doesn't neccessarily generat= es cubic grids, and I need those
> to be cubic
> because the ot= her programs I'm using for my analysis can
> only cubic binary
>= ; inputs and I'd rather not go through rewritting their code
> unless= I really
> have to.
>
> It doesn't have to write the vox= els in binary, I can convert
> them to a binary
> stream as an = extra step in the process by writing a minor
> Fortran utility, I
= > just need something to generate the voxels for me, in a
> cubic arrangement.
>
> Thanks in advance!
>
>
> Ga= briel Aires Urquiza Carvalho
>
> gabrielcarvalho#,#quimica.ufpb.br<= BR>> Programa de Ps-Graduao em Qumica
> Departamento de Qumica
= > Universidade Federal da Paraba - Brazil
>
>
>
>= ; -=3D This is automatically added to each message by the
> mailing s= cript =3D-
> To recover the email address of the author of the messag= e,
> please change
> the strange characters on the = top line to the *_* sign. You
> can also>
> E-mail to subscr= ibers: CHEMISTRY*_*ccl.net
> or use:
>      >
> E-m= ail to administrators: CHEMISTRY-REQUEST*_*ccl.net
> or use
>      >      >     &= nbsp;>
>
>



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---381987588-515870243-1365149549=:60236--