From owner-chemistry@ccl.net Tue May 21 09:31:00 2013 From: "suryanarayanan chandrasekaran s.chandrasekaran^jacobs-university.de" To: CCL Subject: CCL: Gaussian optmization Message-Id: <-48717-130520134745-30247-VnuubneqKp0u71cLiWQJbA-$-server.ccl.net> X-Original-From: "suryanarayanan chandrasekaran" Date: Mon, 20 May 2013 13:47:43 -0400 Sent to CCL by: "suryanarayanan chandrasekaran" [s.chandrasekaran]~[jacobs-university.de] When i did geometry optimization by DFT/631G* for Mg phorphrin complex, Guassian does not writes the Initial orientation for each step, it writes only standard orientation coordinates. so i was using a force field toolkit it requires the input orientation of final optimized geometry. but when i tried for a simple organic molecule it writes the Initial orientation perfectly for each step. but for my metal complex it just skips it: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 DE= -1.43D-07 DEPred=-2.94D-07 R= 4.87D-01 Trust test= 4.87D-01 RLast= 2.64D-02 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.01620 dih -0.00040 0.00100 ITU= 0 0 0 Eigenvalues --- 0.00099 0.01621 RFO step: Lambda= 0.00000000D+00 EMin= 9.85169057D-04 Quartic linear search produced a step of -0.32899. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.32547 -0.00001 0.00029 -0.00072 -0.00043 4.32505 dih -0.43523 0.00000 0.00868 0.00011 0.00878 -0.42644 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008784 0.001800 NO RMS Displacement 0.006219 0.001200 NO Predicted change in Energy=-9.086145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H20N4O6 Framework group C1[X(C37H20N4O6)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.786392 -0.753283 -0.022653 2 7 0 2.158627 -1.383473 0.064324 From owner-chemistry@ccl.net Tue May 21 11:13:00 2013 From: "Bennion, Brian Bennion1++llnl.gov" To: CCL Subject: CCL:G: Gaussian optmization Message-Id: <-48718-130521111156-30613-tMzFEfjrpd8pX5/cyyFrpg{=}server.ccl.net> X-Original-From: "Bennion, Brian" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 21 May 2013 15:11:46 +0000 MIME-Version: 1.0 Sent to CCL by: "Bennion, Brian" [Bennion1]~[llnl.gov] You should probably add Geom=PrintInputOrient For molecules larger than 30 atoms the initial orientation is skipped for some reason. Brian ________________________________________ > From: owner-chemistry+bennion1==llnl.gov^^^ccl.net [owner-chemistry+bennion1==llnl.gov^^^ccl.net] on behalf of suryanarayanan chandrasekaran s.chandrasekaran^jacobs-university.de [owner-chemistry^^^ccl.net] Sent: Monday, May 20, 2013 10:47 AM To: Bennion, Brian Subject: CCL: Gaussian optmization Sent to CCL by: "suryanarayanan chandrasekaran" [s.chandrasekaran]~[jacobs-university.de] When i did geometry optimization by DFT/631G* for Mg phorphrin complex, Guassian does not writes the Initial orientation for each step, it writes only standard orientation coordinates. so i was using a force field toolkit it requires the input orientation of final optimized geometry. but when i tried for a simple organic molecule it writes the Initial orientation perfectly for each step. but for my metal complex it just skips it: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 DE= -1.43D-07 DEPred=-2.94D-07 R= 4.87D-01 Trust test= 4.87D-01 RLast= 2.64D-02 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.01620 dih -0.00040 0.00100 ITU= 0 0 0 Eigenvalues --- 0.00099 0.01621 RFO step: Lambda= 0.00000000D+00 EMin= 9.85169057D-04 Quartic linear search produced a step of -0.32899. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.32547 -0.00001 0.00029 -0.00072 -0.00043 4.32505 dih -0.43523 0.00000 0.00868 0.00011 0.00878 -0.42644 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008784 0.001800 NO RMS Displacement 0.006219 0.001200 NO Predicted change in Energy=-9.086145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H20N4O6 Framework group C1[X(C37H20N4O6)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.786392 -0.753283 -0.022653 2 7 0 2.158627 -1.383473 0.064324http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue May 21 12:15:00 2013 From: "Johannes Hachmann jh(_)chemistry.harvard.edu" To: CCL Subject: CCL:G: Gaussian optmization Message-Id: <-48719-130521121326-12572-iBRY3W2hc6JBZ63TF7hA8Q(_)server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Tue, 21 May 2013 12:13:10 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh * chemistry.harvard.edu] Dear Suryanarayanan, I'm not sure I understand what you want to do, but you can use the NoSymmetry keyword to suppress reorientation into the standard coordinate system. Best wishes over to Bremen, Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu-.-ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu-.-ccl.net] On Behalf Of suryanarayanan > chandrasekaran s.chandrasekaran^jacobs-university.de > Sent: Monday, 20 May, 2013 13:48 > To: Hachmann, Johannes > Subject: CCL: Gaussian optmization > > > Sent to CCL by: "suryanarayanan chandrasekaran" [s.chandrasekaran]~[jacobs- > university.de] > When i did geometry optimization by DFT/631G* for Mg phorphrin complex, > Guassian does not writes the Initial orientation for each step, it writes only > standard orientation coordinates. so i was using a force field toolkit it requires > the input orientation of final optimized geometry. but when i tried for a simple > organic molecule it writes the Initial orientation perfectly for each step. but for > my metal complex it just skips it: > > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > GradGrad > Berny optimization. > Search for a local minimum. > Step number 7 out of a maximum of 100 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Update second derivatives using D2CorN and points 6 7 > DE= -1.43D-07 DEPred=-2.94D-07 R= 4.87D-01 > Trust test= 4.87D-01 RLast= 2.64D-02 DXMaxT set to 4.24D-01 > The second derivative matrix: > rAH dih > rAH 0.01620 > dih -0.00040 0.00100 > ITU= 0 0 0 > Eigenvalues --- 0.00099 0.01621 > RFO step: Lambda= 0.00000000D+00 EMin= 9.85169057D-04 > Quartic linear search produced a step of -0.32899. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > rAH 4.32547 -0.00001 0.00029 -0.00072 -0.00043 4.32505 > dih -0.43523 0.00000 0.00868 0.00011 0.00878 -0.42644 > Item Value Threshold Converged? > Maximum Force 0.000013 0.000450 YES > RMS Force 0.000009 0.000300 YES > Maximum Displacement 0.008784 0.001800 NO > RMS Displacement 0.006219 0.001200 NO > Predicted change in Energy=-9.086145D-10 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > GradGrad > > Stoichiometry C37H20N4O6 > Framework group C1[X(C37H20N4O6)] > Deg. of freedom 195 > Full point group C1 NOp 1 > Largest Abelian subgroup C1 NOp 1 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 7 0 -0.786392 -0.753283 -0.022653 > 2 7 0 2.158627 -1.383473 0.064324 From owner-chemistry@ccl.net Tue May 21 13:19:00 2013 From: "Alessandra Candian alessandra.candian%%gmail.com" To: CCL Subject: CCL:G: Anharmonic calculation in G03 Message-Id: <-48720-130521131624-21234-XdFOh4NsMK6iF+NswXXwKQ,+,server.ccl.net> X-Original-From: "Alessandra Candian" Date: Tue, 21 May 2013 13:16:23 -0400 Sent to CCL by: "Alessandra Candian" [alessandra.candian!=!gmail.com] Hello, Does anybody know if after you successfully complete an anharmonic calculation in G03, you can read data from the chkpoint file and run another anharmonic job with freq(readanharm) and Tolfre=100? Also what is the keyword delFre used for? Does it need freq=readanharm? Thanks in advance for the help Alessandra From owner-chemistry@ccl.net Tue May 21 14:10:01 2013 From: "Johannes Hachmann jh:chemistry.harvard.edu" To: CCL Subject: CCL: Charged systems in electric field Message-Id: <-48721-130521140706-15891-r3qUKURJQRlj1qccjdqLvA#server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 21 May 2013 14:06:52 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh:chemistry.harvard.edu] Hi Cina, This here might help: http://jcp.aip.org/resource/1/jcpsa6/v136/i2/p024101_s1?bypassSSO=1 Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu#ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu#ccl.net] On Behalf Of Cina Foroutan- > Nejad canyslopus_+_yahoo.co.uk > Sent: Thursday, 16 May, 2013 12:49 > To: Hachmann, Johannes > Subject: CCL: Charged systems in electric field > > Dear CCLers, > > I am sorry for resending me request! I was so distracted that did not read my > message! > I think no one will understand my message! > Here is the correct question: > > I am looking for a practical solution for measuring the binding energy of a > charged complex in uniform electric field. As far as I know this is not a trivial > task! > For neutral or charged systems without electric field one can employ the > following equation for measuring the binding nergy: > > E(binding)[AB+]= E[AB+] - {EA + E[B+]} > > However, for charged systems in external field the total energy is a gauge > dependent property. Does anyone know an example in literature that someone > measured the binding energy of charged species in electric filed? Any help will > be highly appreciated. > > With my sincere regards, > Cina Foroutan-Nejad > > > ________________________________ > From: Cina Foroutan-Nejad canyslopus(-)yahoo.co.uk ccl.net> > To: "Foroutan-Nejad, Cina " > Sent: Thursday, 16 May 2013, 16:01 > Subject: CCL: Charged systems in electric field > > > > Sent to CCL by: "Cina  Foroutan-Nejad" [canyslopus~!~yahoo.co.uk] > Dear CCLers, > > I am looking for a practical solution for measuring the binding energy of a > charged complex in uniform electric field. As far as I know this is not a > trivial task! > For neutral systems without electric field one can employ the following > equation for a charged complex: > > E(binding)[AB+]= E[AB+] - {EA + E[B+]} > > However, for charged systems in external field the total energy is a gauge > dependent property. Does anyone know an example in literature that someone > measured the binding energy of charged species in electric filed? > Any help will be highly appreciated. > > With my sincere regards, > Cina Foroutan-Nejad > ------------------------------------------------------------------------> the strange characters on the top line to the - - sign. You can also > > > >      > > E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net or use >      > > >      >      > > ---1712059246-1229839048-1368722942=6651 > Content-Type: text/html; charset=o-8859-1 > Content-Transfer-Encoding: quoted-printable > >
Dear CCLers,

I am sorry for resending me request! I > was so distracted that did not read my message!
I think no one will > understand my message!
Here is the correct question:

style="font-family: 'times new roman', 'new york', times, serif;">I am looking > for a practical solution for measuring the binding energy of a 
style="font-family: 'times new roman', 'new york', times, serif;"> style="font-family: 'times new roman', 'new york', times, serif;">charged > complex in uniform electric field. As far as I know this is not > a 
trivial task!
For neutral or charged systems without electric field > one can employ the following 
equation for measuring the binding nergy:
style="font-family: 'times new roman', 'new york', times, serif;">
style="font-family: 'times new roman', 'new york', times, serif;"> style="font-family: 'times new roman', 'new york', times, > serif;">E(binding)[AB+]= E[AB+] - {EA + E[B+]}

However, for charged systems in external field the > total energy is a gauge 
dependent property. Does anyone know > an example in literature that someone 
measured the binding energy of charged > species in electric filed? 
Any help will be highly appreciated. 
style="font-family: 'times new roman', 'new york', times, serif;">
style="font-family: 'times new roman', 'new york', times, serif;"> style="font-family: 'times new roman', 'new york', times, serif;">With my > sincere regards,
Cina Foroutan-Nejad
> From: Cina Foroutan-Nejad > canyslopus(-)yahoo.co.uk <owner-chemistry- -ccl.net>
style="font-weight: bold;">To: "Foroutan-Nejad, Cina " > <canyslopus- -yahoo.co.uk>
Sent: Thursday, 16 May 2013, 16:01
style="font-weight: bold;">Subject: CCL: Charged systems in > electric field


Sent > to CCL by: "Cina  Foroutan-Nejad" [canyslopus~!~yahoo.co.uk]
Dear > CCLers,

I am looking for a practical solution for measuring the binding > energy of a
charged complex in uniform electric field. As far as I know this > is not a
trivial task!
For neutral systems without electric field one can > employ the following
equation for a charged > complex:

E(binding)[AB+]= E[AB+] - {EA + E[B+]}

However, for > charged systems in external field the total energy is a gauge
dependent > property. Does anyone know an example in literature that someone >
measured the binding energy of charged species in electric filed?
Any > help will be highly appreciated.

With my sincere regards,
Cina > Foroutan-Nejad
---------------------------------------------------------- -------------- >



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From owner-chemistry@ccl.net Tue May 21 15:39:00 2013 From: "kalyan onekalyan/./yahoo.com" To: CCL Subject: CCL: Charged systems in electric field Message-Id: <-48722-130521153030-28592-pDRl7prFlAdqBc1NhTEeYw:server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="_1C786251-DABB-EFB7-F0A9-3E5AC9B5DFA6_" Date: Tue, 21 May 2013 21:30:15 +0200 MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan^^yahoo.com] --_1C786251-DABB-EFB7-F0A9-3E5AC9B5DFA6_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Thanks a lot Best regards=20 Kalyan -----Original Message----- > From: Johannes Hachmann jh:chemistry.harvard.edu Sent: 21/05/2013 21:17 To: Dhar, Kalyan kumar Subject: CCL: Charged systems in electric field Sent to CCL by: "Johannes Hachmann" [jh:chemistry.harvard.edu] Hi Cina, This here might help: http://jcp.aip.org/resource/1/jcpsa6/v136/i2/p024101_s1?bypassSSO=3D1=20 Best=20 Johannes=20 ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh=3D=3Dchemistry.harvard.edu|a|ccl.net [mailto:own= er- > chemistry+jh=3D=3Dchemistry.harvard.edu|a|ccl.net] On Behalf Of Cina Foro= utan- > Nejad canyslopus_+_yahoo.co.uk > Sent: Thursday, 16 May, 2013 12:49 > To: Hachmann, Johannes=20 > Subject: CCL: Charged systems in electric field >=20 > Dear CCLers, >=20 > I am sorry for resending me request! I was so distracted that did not rea= d my > message! > I think no one will understand my message! > Here is the correct question: >=20 > I am looking for a practical solution for measuring the binding energy of a > charged complex in uniform electric field. As far as I know this is not a trivial > task! > For neutral or charged systems without electric field one can employ the > following equation for measuring the binding nergy: >=20 > E(binding)[AB+]=3D E[AB+] - {EA + E[B+]} >=20 > However, for charged systems in external field the total energy is a gaug= e > dependent property. Does anyone know an example in literature that someon= e > measured the binding energy of charged species in electric filed? Any hel= p will > be highly appreciated. >=20 > With my sincere regards, > Cina Foroutan-Nejad >=20 >=20 > ________________________________ > From: Cina Foroutan-Nejad canyslopus(-)yahoo.co.uk ccl.net> > To: "Foroutan-Nejad, Cina " > Sent: Thursday, 16 May 2013, 16:01 > Subject: CCL: Charged systems in electric field >=20 >=20 >=20 > Sent to CCL by: "Cina=A0 Foroutan-Nejad" [canyslopus~!~yahoo.co.uk] > Dear CCLers, >=20 > I am looking for a practical solution for measuring the binding energy of a > charged complex in uniform electric field. As far as I know this is not a > trivial task! > For neutral systems without electric field one can employ the following > equation for a charged complex: >=20 > E(binding)[AB+]=3D E[AB+] - {EA + E[B+]} >=20 > However, for charged systems in external field the total energy is a gaug= e > dependent property. Does anyone know an example in literature that someon= e > measured the binding energy of charged species in electric filed? > Any help will be highly appreciated. >=20 > With my sincere regards, > Cina Foroutan-Nejad > ------------------------------------------------------------------------>= the strange characters on the top line to the - - sign. You can also >=20 >=20 >=20 > =A0 =A0 =A0>=20 > E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net or use > =A0 =A0 =A0>=20 >=20 > =A0 =A0 =A0> =A0 =A0 =A0>=20 > ---1712059246-1229839048-1368722942=3D6651 > Content-Type: text/html; charset=3Do-8859-1 > Content-Transfer-Encoding: quoted-printable >=20 >
family:bookman old style, new york, times, serif;font- > size:12pt">
Dear CCLers,
0); font-size: 16px; font-family: 'bookman old style', 'new york', times, serif; > background-color: transparent; font-style: > normal;">
16px; font-family: 'bookman old style', 'new york', times, serif; background- > color: transparent; font-style: normal;">I am sorry for resending me request! I > was so distracted that did not read my message!
0, 0); font-size: 16px; font-family: 'bookman old style', 'new york', times, serif; > background-color: transparent; font-style: normal;">I think no one will > understand my message!
font-family: 'bookman old style', 'new york', times, serif; background-color: > transparent; font-style: > normal;">Here is the correct question:
font-size: 16px; font-family: 'bookman old style', 'new york', times, serif; > background-color: transparent; font-style: normal;">
style=3D"font-family: 'times new roman', 'new york', times, serif;">I am looking > for a practical solution for measuring the binding energy of a 
style=3D"font-family: 'times new roman', 'new york', times, serif;"> style=3D"font-family: 'times new roman', 'new york', times, serif;">charg= ed > complex in uniform electric field. As far as I know this is not > a 
serif;"> serif;">trivial task!
york', times, serif;"> times, serif;">For neutral or charged systems without electric field > one can employ the following 
roman', 'new york', times, serif;"> 'new york', times, serif;">equation for measuring the binding nergy:
style=3D"font-family: 'times new roman', 'new york', times, serif;">
style=3D"font-family: 'times new roman', 'new york', times, serif;"> style=3D"font-family: 'times new roman', 'new york', times, > serif;">E(binding)[AB+]=3D E[AB+] - {EA + E[B+]}
'times new roman', 'new york', times, serif;">
roman', 'new york', times, serif;"> 'new york', times, serif;">However, for charged systems in external field the > total energy is a gauge 
roman', 'new york', times, serif;"> 'new york', times, serif;">dependent property. Does anyone know > an example in literature that someone 
'times new roman', 'new york', times, serif;"> new roman', 'new york', times, serif;">measured the binding energy of charged > species in electric filed? 
roman', 'new york', times, serif;"> 'new york', times, serif;">Any help will be highly appreciated. 
style=3D"font-family: 'times new roman', 'new york', times, serif;">
style=3D"font-family: 'times new roman', 'new york', times, serif;"> style=3D"font-family: 'times new roman', 'new york', times, serif;">With = my > sincere regards,
times, serif;"> serif;">Cina Foroutan-Nejad
'bookman old style', 'new york', times, serif; font-size: > 12pt;">
font-size: 12pt;">
> From: Cina Foroutan-Nejad > canyslopus(-)yahoo.co.uk <owner-chemistry- -ccl.net>
style=3D"font-weight: bold;">To: "Foroutan-Nejad, Cina " > <canyslopus- -yahoo.co.uk>
bold;">Sent: Thursday, 16 May 2013, 16:01
style=3D"font-weight: bold;">Subject: CCL: Charged systems in > electric field


Sent > to CCL by: "Cina  Foroutan-Nejad" [canyslopus~!~yahoo.co.uk]
Dear > CCLers,

I am looking for a practical solution for measuring the binding > energy of a
charged complex in uniform electric field. As far as I know this > is not a
trivial task!
For neutral systems without electric field one can > employ the following
equation for a charged > complex:

E(binding)[AB+]=3D E[AB+] - {EA + E[B+]}

However, = for > charged systems in external field the total energy is a gauge
dependent > property. Does anyone know an example in literature that someone >
measured the binding energy of charged species in electric filed?
Any > help will be highly appreciated.

With my sincere regards,
Cina > Foroutan-Nejad
---------------------------------------------------------= - -------------- >



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-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_1C786251-DABB-EFB7-F0A9-3E5AC9B5DFA6_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="iso-8859-1"
Thanks a lot

Best  regards
Kalyan
From: Johannes Hachmann jh:chemistry.harvard.edu
Sent: 21/05/2013 21:17
To: Dhar, Kalyan kumar =
Subject: CCL: Charged systems in electric field


Sent to CCL by: "Johannes Hachmann" [jh:chemistry.harvard.e= du]
Hi Cina,

This here might help:
http://jcp.aip.org/resource= /1/jcpsa6/v136/i2/p024101_s1?bypassSSO=3D1

Best

Johannes
-----------------------------------------------
Dr. Johannes Hachm= ann
Research Associate
Harvard University
Department of Chemistry = and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
--= ---------------------------------------------



> -----Orig= inal Message-----
> From: owner-chemistry+jh=3D=3Dchemistry.harvard.e= du|a|ccl.net [mailto:owner-
> chemistry+jh=3D=3Dchemistry.harvard.edu= |a|ccl.net] On Behalf Of Cina Foroutan-
> Nejad canyslopus_+_yahoo.co= .uk
> Sent: Thursday, 16 May, 2013 12:49
> To: Hachmann, Johann= es
> Subject: CCL: Charged systems in electric field
>
>= ; Dear CCLers,
>
> I am sorry for resending me request! I was = so distracted that did not read
my
> message!
> I think no o= ne will understand my message!
> Here is the correct question:
>= ;
> I am looking for a practical solution for measuring the binding = energy of
a
> charged complex in uniform electric field. As far as= I know this is not a
trivial
> task!
> For neutral or charg= ed systems without electric field one can employ the
> following equa= tion for measuring the binding nergy:
>
> E(binding)[AB+]=3D E= [AB+] - {EA + E[B+]}
>
> However, for charged systems in exter= nal field the total energy is a gauge
> dependent property. Does anyo= ne know an example in literature that someone
> measured the binding = energy of charged species in electric filed? Any help
will
> be hi= ghly appreciated.
>
> With my sincere regards,
> Cina Fo= routan-Nejad
>
>
> ________________________________
= >  From: Cina Foroutan-Nejad canyslopus(-)yahoo.co.uk <owner-che= mistry- -
> ccl.net>
> To: "Foroutan-Nejad, Cina " <canys= lopus- -yahoo.co.uk>
> Sent: Thursday, 16 May 2013, 16:01
> = Subject: CCL: Charged systems in electric field
>
>
> <= br>> Sent to CCL by: "Cina  Foroutan-Nejad" [canyslopus~!~yahoo.co.= uk]
> Dear CCLers,
>
> I am looking for a practical solu= tion for measuring the binding energy of
a
> charged complex in un= iform electric field. As far as I know this is not a
> trivial task!<= br>> For neutral systems without electric field one can employ the follo= wing
> equation for a charged complex:
>
> E(binding)[AB= +]=3D E[AB+] - {EA + E[B+]}
>
> However, for charged systems i= n external field the total energy is a gauge
> dependent property. Do= es anyone know an example in literature that someone
> measured the b= inding energy of charged species in electric filed?
> Any help will b= e highly appreciated.
>
> With my sincere regards,
> Cin= a Foroutan-Nejad
> --------------------------------------------------= ----------------------> the strange characters on the top line to the - = - sign. You can also
>
>
>
>      = ;>
> E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net or use=
>      >
>
>      >= ;      >
> ---1712059246-1229839048-1368722942=3D6= 651
> Content-Type: text/html; charset=3Do-8859-1
> Content-Tra= nsfer-Encoding: quoted-printable
>
> <html><body>&= lt;div style=3D"color:#000; background-color:#fff; font-
> family:boo= kman old style, new york, times, serif;font-
> size:12pt"><div&= gt;<span>Dear CCLers,</span></div><div style=3D"color:= rgb(0,
0,
> 0); font-size: 16px; font-family: 'bookman old style'= , 'new york', times,
serif;
> background-color: transparent; font-= style:
> normal;"><span><br></span></div>&= lt;div style=3D"color: rgb(0, 0, 0);
font-size:
> 16px; font-famil= y: 'bookman old style', 'new york', times, serif;
background-
> co= lor: transparent; font-style: normal;">I am sorry for resending me
re= quest! I
> was so distracted that did not read my message!</div>= ;<div style=3D"color:
rgb(0,
> 0, 0); font-size: 16px; font-fam= ily: 'bookman old style', 'new york',
times, serif;
> background-c= olor: transparent; font-style: normal;">I think no one will
> unde= rstand my message!</div><div style=3D"color: rgb(0, 0, 0); font-si= ze:
16px;
> font-family: 'bookman old style', 'new york', times, s= erif;
background-color:
> transparent; font-style:
>  n= ormal;">Here is the correct question:</div><div style=3D"color:= rgb(0, 0,
0);
> font-size: 16px; font-family: 'bookman old style'= , 'new york', times,
serif;
> background-color: transparent; font-= style: normal;"><br></div><div><span
> style= =3D"font-family: 'times new roman', 'new york', times, serif;">I am
l= ooking
> for a practical solution for measuring the binding energy of=
a&nbsp;</span><br
> style=3D"font-family: 'times new= roman', 'new york', times, serif;"><span
> style=3D"font-famil= y: 'times new roman', 'new york', times, serif;">charged
> complex= in uniform electric field. As far as I know this is not
> a&nbsp= ;</span><br style=3D"font-family: 'times new roman', 'new york',times,
> serif;"><span style=3D"font-family: 'times new roman= ', 'new york', times,
> serif;">trivial task!</span><br s= tyle=3D"font-family: 'times new roman',
'new
> york', times, serif= ;"><span style=3D"font-family: 'times new roman', 'new
york',
&= gt; times, serif;">For neutral or charged systems without electric field=
>  one can employ the following&nbsp;</span><br st= yle=3D"font-family: 'times
new
> roman', 'new york', times, serif;= "><span style=3D"font-family: 'times new
roman',
> 'new york= ', times, serif;">equation for measuring the binding
nergy:</span&= gt;<br
> style=3D"font-family: 'times new roman', 'new york', time= s, serif;"><br
> style=3D"font-family: 'times new roman', 'new = york', times, serif;"><span
> style=3D"font-family: 'times new = roman', 'new york', times,
> serif;">E(binding)[AB+]=3D E[AB+] - {= EA + E[B+]}</span><br
style=3D"font-family:
> 'times new = roman', 'new york', times, serif;"><br style=3D"font-family:
'time= s new
> roman', 'new york', times, serif;"><span style=3D"font-= family: 'times new
roman',
> 'new york', times, serif;">However= , for charged systems in external field
the
> total energy is a ga= uge&nbsp;</span><br style=3D"font-family: 'times new
> r= oman', 'new york', times, serif;"><span style=3D"font-family: 'times = new
roman',
> 'new york', times, serif;">dependent property. Do= es anyone know
>  an example in literature that someone&nbsp= ;</span><br style=3D"font-family:
> 'times new roman', 'new = york', times, serif;"><span style=3D"font-family:
'times
> n= ew roman', 'new york', times, serif;">measured the binding energy of
= charged
> species in electric filed?&nbsp;</span><br sty= le=3D"font-family: 'times new
> roman', 'new york', times, serif;">= ;<span style=3D"font-family: 'times new
roman',
> 'new york', t= imes, serif;">Any help will be highly
appreciated.&nbsp;</span= ><br
> style=3D"font-family: 'times new roman', 'new york', tim= es, serif;"><br
> style=3D"font-family: 'times new roman', 'new= york', times, serif;"><span
> style=3D"font-family: 'times new= roman', 'new york', times, serif;">With my
> sincere regards,<= /span><br style=3D"font-family: 'times new roman', 'new
york',
= > times, serif;"><span style=3D"font-family: 'times new roman', 'n= ew york',
times,
> serif;">Cina Foroutan-Nejad</span><= br></div>  <div style=3D"font-family:
> 'bookman old= style', 'new york', times, serif; font-size:
>  12pt;"> <= div style=3D"font-family: 'times new roman', 'new york', times,
serif;> font-size: 12pt;"> <div dir=3D"ltr"> <hr size=3D"1">&= nbsp; <font size=3D"2"
face=3D"Arial">
> <b><span s= tyle=3D"font-weight:bold;">From:</span></b> Cina Foroutan-Ne= jad
> canyslopus(-)yahoo.co.uk &lt;owner-chemistry- -ccl.net&= gt;<br> <b><span
> style=3D"font-weight: bold;">To:= </span></b> "Foroutan-Nejad, Cina "
> &lt;canyslopus-= -yahoo.co.uk&gt; <br> <b><span style=3D"font-weight:> bold;">Sent:</span></b> Thursday, 16 May 2013, 16:01&l= t;br> <b><span
> style=3D"font-weight: bold;">Subject:= </span></b> CCL: Charged systems in
> electric field<b= r> </font> </div> <div
class=3D"y_msg_container">&l= t;br><br>Sent
> to CCL by: "Cina&nbsp; Foroutan-Nejad" [= canyslopus~!~yahoo.co.uk]<br>Dear
> CCLers,<br><br>= I am looking for a practical solution for measuring the
binding
> = energy of a <br>charged complex in uniform electric field. As far as = I
know this
> is not a <br>trivial task!<br>For neutra= l systems without electric field
one can
>  employ the follow= ing <br>equation for a charged
> complex:<br><br>E(= binding)[AB+]=3D E[AB+] - {EA + E[B+]}<br><br>However, for
&= gt; charged systems in external field the total energy is a gauge
<br= >dependent
> property. Does anyone know an example in literature t= hat someone
> <br>measured the binding energy of charged specie= s in electric filed?
<br>Any
> help will be highly appreciat= ed. <br><br>With my sincere regards,<br>Cina
>
F= oroutan-Nejad<br>----------------------------------------------------= ------
--------------
> <br><br><br><br>-= =3D This is automatically added to each message by the
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