From owner-chemistry@ccl.net Tue Nov 4 11:20:01 2014 From: "Igors Mihailovs igors.mihailovs0#gmail.com" To: CCL Subject: CCL:G: Help for corrected Linear Responds (cLR) - PCMoption Message-Id: <-50699-141104111834-22457-go1tk2t1lfK9lfOTqUzaKw|*|server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e0122f08e3923e305070ad02a Date: Tue, 4 Nov 2014 18:18:07 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0~~gmail.com] --089e0122f08e3923e305070ad02a Content-Type: text/plain; charset=UTF-8 Dear Mr. DiFan, We had recently a wonderful conversation on this topic with Gaussian help center (which I would always advice You to contact, help-x-gaussian.com), so I post here some quotes from their thorough reply (saving therefore some time for them :) ). I hope You will find something useful in these quotes. In regular TD-SCF calculations one is using a linear response approach. One > computes the ground state reference (SCF) and the solvent reaction field > self-consistently with each other. Starting from that self-consistent > reaction field in equilibrium with the ground SCF electron density, the > linear-response approach add extra solvation terms that provide correction > for solvation effects on the excited state energies and properties. This is > an approximation to a self-consistent approach for solving the solvent > reaction field in equilibrium with the excited state density (such as > "ExternalIteration"). These solvation effects via "linear response" > approach are computed at each geometry, so they are being updated in a > TD-SCF geometry optimization, they are not frozen from the first > optimization step. > > The way you can think about the difference between "linear-response" and > "externaliteration" is that "linear-response" apply the solvation effects > to the transition electric dipole, while "externaliteration" reflects the > difference in solvation effects between excited and ground states. Thus, > "linear-response" is going to work reasonably well for "bright", "dipole > allowed" electronic transitions. For "dark", "dipole forbidden" electronic > transitions, the transition electric dipoles are going to be zero or almost > zero, so the solvation effects computed with a "linear response" approach > are going to be negligible. This may be correct if the excited and ground > states have similar dipole moments, therefore similar electrostatic > interactions with the solvent. However, if excited and ground states have > noticeably different dipole moments, the solvation effects on the > excitation energies can also be significant and the "linear response" > approach would not be able to capture that solvation effect, while the > "externaliteration" approach may be able to do a better job. > -------- > > The response of the solvent to a change in the electron density of the > solute is generally separated into two components, "slow" and "fast". In a > photon absorption process, one can assume that there is a fast change in > the solute electron density as a result of the absorption and that the > relaxation of the solute geometry and the solvation shell around the solute > occurs much slower than the initial change in the solute electron density. > So, when modeling a photon absorption process, we would want to allow the > "fast" (electronic) component of the solvent polarization to respond to the > change in the solute electron density, while keeping the "slow" > (orientational) component of the solvent polarization frozen from what was > in equilibrium with the ground state electron density. What I described is > a "non-equilibrium" solvation process and this is the default for TD-SCF > single point energy calculations with SCRF, since typically one does a > TD-SCF single point energy calculation at the optimized ground state > geometry in order to obtain ground to excited state vertical excitation > energies to model a photon absorption process. > > > Calculations of the TD-SCF excited state relaxed density > (Density=Current), geometry optimizations, and frequency calculations are > done by default as "equilibrium" solvation processes, so both the the > "fast" (electronic) and "slow" (orientational) components of the solvent > polarization are allowed to respond to the change in the solute electron > density. It makes sense since, in an excited state geometry optimization, > one is trying to find the equilibrium geometry, so at the equilibrium > geometry the solvent reaction field should be in equilibrium with the > solute excited state. > > > Note also that since an "ExternalIteration" job involves the computation > of an excited state density (in order to self-consistently solve the > reaction field), the default for an "ExternalIteration" job is to use an > "equilibrium" solvation process. Therefore, if one wants to use > "ExternalIteration" for an absorption process, for example, i.e. solve only > for the "fast" solvent polarization self-consistently, one would need to > specifically run an ground state job saving the solvent reaction field to > the checkpoint file and then run the "ExternalIteration" job and request a > non-equilibrium process by reading the solvent reaction field from the > checkpoint file. There is an example of this in the documentation of the > SCRF keyword in the G09 manual. There is also one example for the emission > process, where one uses equilibrium solvation in the excited state > "ExternalIteration" job at the excited state equilibrium geometry, and > saving the solvent reaction field in equilibrium with the excited state. > Then one needs to run a ground state single point energy calculation > requesting non-equilibirum solvation by reading the solvent reaction field > from the checkpoint file. > > With best regards, Igors Mihailovs Institute of Solid State Physics, University of Latvia 2014-11-04 3:11 GMT+02:00 Di Fan happy.fandi||163.com < owner-chemistry-x-ccl.net>: > > Sent to CCL by: "Di Fan" [happy.fandi*|*163.com] > Dears, > > I have done the linear responds (LR) PCM and the specific state (SS) PCM > to a molecular with a veriety of solvents. I can't sure if the SS change > the ground state referance during the optimization process of the excited > state cavity,because it might lead to unphysical values when the charge > transfer is extreme. I want to check the result by corrected linear > responds (cLR) PCM scheme that is also available in G09.D, but I am > introble to set the key words. > > If I only want to calculate the single point energy of the optical LR-PCM > geometry, how should I set up in the keywords? Could you be kind enough to > help me? > > Thanks in advance. > > Best regards. > > DiFan > E-mail:happy.fandi]=[163.com> > > --089e0122f08e3923e305070ad02a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Mr. DiFan,

We had recently a wonder= ful conversation on this topic with Gaussian help center (which I would alw= ays advice You to contact, help-x-gaussian.com), so I post here some quotes from their thorou= gh reply (saving therefore some time for them :) ). I hope You will find so= mething useful in these quotes.

In regular TD-SCF calculations one is using a linear response= approach. One computes the ground state reference (SCF) and the solvent re= action field self-consistently with each other. Starting from that self-con= sistent reaction field in equilibrium with the ground SCF electron density,= the linear-response approach add extra solvation terms that provide correc= tion for solvation effects on the excited state energies and properties. Th= is is an approximation to a self-consistent approach for solving the solven= t reaction field in equilibrium with the excited state density (such as &qu= ot;ExternalIteration"). These solvation effects via "linear respo= nse" approach are computed at each geometry, so they are being updated= in a TD-SCF geometry optimization, they are not frozen from the first opti= mization step.

The way you can think about the difference between &q= uot;linear-response" and "externaliteration" is that "l= inear-response" apply the solvation effects to the transition electric= dipole, while "externaliteration" reflects the difference in sol= vation effects between excited and ground states. Thus, "linear-respon= se" is going to work reasonably well for "bright", "dip= ole allowed" electronic transitions. For "dark", "dipol= e forbidden" electronic transitions, the transition electric dipoles a= re going to be zero or almost zero, so the solvation effects computed with = a "linear response" approach are going to be negligible. This may= be correct if the excited and ground states have similar dipole moments, t= herefore similar electrostatic interactions with the solvent. However, if e= xcited and ground states have noticeably different dipole moments, the solv= ation effects on the excitation energies can also be significant and the &q= uot;linear response" approach would not be able to capture that solvat= ion effect, while the "externaliteration" approach may be able to= do a better job.
--------

The response of the solvent to a chang= e in the electron density of the solute is generally separated into two com= ponents, "slow" and "fast". In a photon absorption proc= ess, one can assume that there is a fast change in the solute electron dens= ity as a result of the absorption and that the relaxation of the solute geo= metry and the solvation shell around the solute occurs much slower than the= initial change in the solute electron density. So, when modeling a photon = absorption process, we would want to allow the "fast" (electronic= ) component of the solvent polarization to respond to the change in the sol= ute electron density, while keeping the "slow" (orientational) co= mponent of the solvent polarization frozen from what was in equilibrium wit= h the ground state electron density. What I described is a "non-equili= brium" solvation process and this is the default for TD-SCF single poi= nt energy calculations with SCRF, since typically one does a TD-SCF single = point energy calculation at the optimized ground state geometry in order to= obtain ground to excited state vertical excitation energies to model a pho= ton absorption process.


Calculations of the TD-SCF excited state= relaxed density (Density=3DCurrent), geometry optimizations, and frequency= calculations are done by default as "equilibrium" solvation proc= esses, so both the the "fast" (electronic) and "slow" (= orientational) components of the solvent polarization are allowed to respon= d to the change in the solute electron density. It makes sense since, in an= excited state geometry optimization, one is trying to find the equilibrium= geometry, so at the equilibrium geometry the solvent reaction field should= be in equilibrium with the solute excited state.


Note also that= since an "ExternalIteration" job involves the computation of an = excited state density (in order to self-consistently solve the reaction fie= ld), the default for an "ExternalIteration" job is to use an &quo= t;equilibrium" solvation process. Therefore, if one wants to use "= ;ExternalIteration" for an absorption process, for example, i.e. solve= only for the "fast" solvent polarization self-consistently, one = would need to specifically run an ground state job saving the solvent react= ion field to the checkpoint file and then run the "ExternalIteration&q= uot; job and request a non-equilibrium process by reading the solvent react= ion field from the checkpoint file. There is an example of this in the docu= mentation of the SCRF keyword in the G09 manual. There is also one example = for the emission process, where one uses equilibrium solvation in the excit= ed state "ExternalIteration" job at the excited state equilibrium= geometry, and saving the solvent reaction field in equilibrium with the ex= cited state. Then one needs to run a ground state single point energy calcu= lation requesting non-equilibirum solvation by reading the solvent reaction= field from the checkpoint file.



With best regards,
Igors Mihailovs<= br>
Institute of Solid State Physics,
University of= Latvia


2014-11-04 3:11 GMT+02:00 Di Fan happy.fandi= ||163.com <owner-ch= emistry-x-ccl.net>:

Sent to CCL by: "Di=C2=A0 Fan" [happy.fandi*|*163.com]
Dears,

I have done the linear responds (LR) PCM and the specific state (SS) PCM to= a molecular with a veriety of solvents. I can't sure if the SS change = the ground state referance during the optimization process of the excited s= tate cavity,because it might lead to unphysical values when the charge tran= sfer is extreme. I want to check the result by corrected linear responds (c= LR) PCM scheme that is also available in G09.D, but I am introble to set th= e key words.

If I only want to calculate the single point energy of the optical LR-PCM g= eometry, how should I set up in the keywords? Could you be kind enough to h= elp me?

Thanks in advance.

Best regards.

DiFan
E-mail:happy.fandi]=3D[163.com=



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY-x-ccl.net or use:
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--089e0122f08e3923e305070ad02a-- From owner-chemistry@ccl.net Tue Nov 4 12:12:01 2014 From: "Christopher Cramer cramer||umn.edu" To: CCL Subject: CCL:G: Help for corrected Linear Responds (cLR) - PCMoption Message-Id: <-50700-141104115602-6375-y75IXtaq9s/6DbQ0h36s0Q---server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary="Apple-Mail=_A77FF31F-E269-4930-BA46-D7535C8D7ABE" Date: Tue, 4 Nov 2014 10:55:52 -0600 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.6\)) Sent to CCL by: Christopher Cramer [cramer|a|umn.edu] --Apple-Mail=_A77FF31F-E269-4930-BA46-D7535C8D7ABE Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 The topic of solvatochromism =97 and the various models available to = implement solvatochromic effects into excited-state calculations =97 is = one that is complex because (as touched upon in some of the discussion = that prompted this post),=20 (i) there are at least two solvent response time scales that need to be = considered for vertical processes, (ii) there are many quite different means to determine excited-state = wave functions, or response properties,=20 (iii) for those models based on a ground-state reference, one can adopt = varying degrees of self-consistency with respect to the excited state = for each (all) of the various operators involved, and finally (iv) there may or may not be enforcement of orthogonality between the = solvated excited state and the solvated ground state Those interested in this topic may find our paper =97 Marenich, A. V.; = Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; Scalmani, G.; = Frisch, M. J. "Practical Computation of Electronic Excitation in = Solution: Vertical Excitation Model" Chem. Sci. 2011, 2, 2143 = (doi:10.1039/c1sc00313e) =97 useful in so far as Table 2 attempts to = systematically categorize various solvation models (including those = implemented into Gaussian 09) with respect to the manner in which they = address these various issues. There is, of course, accompanying = discussion that goes far beyond anything I=92d want to blast to all of = CCL... Best regards, Chris Cramer On Nov 4, 2014, at 10:18, Igors Mihailovs igors.mihailovs0#gmail.com = wrote: > Dear Mr. DiFan, >=20 > We had recently a wonderful conversation on this topic with Gaussian = help center (which I would always advice You to contact, = help{}gaussian.com), so I post here some quotes from their thorough = reply (saving therefore some time for them :) ). I hope You will find = something useful in these quotes. >=20 > In regular TD-SCF calculations one is using a linear response = approach. One computes the ground state reference (SCF) and the solvent = reaction field self-consistently with each other. Starting from that = self-consistent reaction field in equilibrium with the ground SCF = electron density, the linear-response approach add extra solvation terms = that provide correction for solvation effects on the excited state = energies and properties. This is an approximation to a self-consistent = approach for solving the solvent reaction field in equilibrium with the = excited state density (such as "ExternalIteration"). These solvation = effects via "linear response" approach are computed at each geometry, so = they are being updated in a TD-SCF geometry optimization, they are not = frozen from the first optimization step. >=20 > The way you can think about the difference between "linear-response" = and "externaliteration" is that "linear-response" apply the solvation = effects to the transition electric dipole, while "externaliteration" = reflects the difference in solvation effects between excited and ground = states. Thus, "linear-response" is going to work reasonably well for = "bright", "dipole allowed" electronic transitions. For "dark", "dipole = forbidden" electronic transitions, the transition electric dipoles are = going to be zero or almost zero, so the solvation effects computed with = a "linear response" approach are going to be negligible. This may be = correct if the excited and ground states have similar dipole moments, = therefore similar electrostatic interactions with the solvent. However, = if excited and ground states have noticeably different dipole moments, = the solvation effects on the excitation energies can also be significant = and the "linear response" approach would not be able to capture that = solvation effect, while the "externaliteration" approach may be able to = do a better job. > --------=20 >=20 > The response of the solvent to a change in the electron density of the = solute is generally separated into two components, "slow" and "fast". In = a photon absorption process, one can assume that there is a fast change = in the solute electron density as a result of the absorption and that = the relaxation of the solute geometry and the solvation shell around the = solute occurs much slower than the initial change in the solute electron = density. So, when modeling a photon absorption process, we would want to = allow the "fast" (electronic) component of the solvent polarization to = respond to the change in the solute electron density, while keeping the = "slow" (orientational) component of the solvent polarization frozen from = what was in equilibrium with the ground state electron density. What I = described is a "non-equilibrium" solvation process and this is the = default for TD-SCF single point energy calculations with SCRF, since = typically one does a TD-SCF single point energy calculation at the = optimized ground state geometry in order to obtain ground to excited = state vertical excitation energies to model a photon absorption process. >=20 >=20 > Calculations of the TD-SCF excited state relaxed density = (Density=3DCurrent), geometry optimizations, and frequency calculations = are done by default as "equilibrium" solvation processes, so both the = the "fast" (electronic) and "slow" (orientational) components of the = solvent polarization are allowed to respond to the change in the solute = electron density. It makes sense since, in an excited state geometry = optimization, one is trying to find the equilibrium geometry, so at the = equilibrium geometry the solvent reaction field should be in equilibrium = with the solute excited state. >=20 >=20 > Note also that since an "ExternalIteration" job involves the = computation of an excited state density (in order to self-consistently = solve the reaction field), the default for an "ExternalIteration" job is = to use an "equilibrium" solvation process. Therefore, if one wants to = use "ExternalIteration" for an absorption process, for example, i.e. = solve only for the "fast" solvent polarization self-consistently, one = would need to specifically run an ground state job saving the solvent = reaction field to the checkpoint file and then run the = "ExternalIteration" job and request a non-equilibrium process by reading = the solvent reaction field from the checkpoint file. There is an example = of this in the documentation of the SCRF keyword in the G09 manual. = There is also one example for the emission process, where one uses = equilibrium solvation in the excited state "ExternalIteration" job at = the excited state equilibrium geometry, and saving the solvent reaction = field in equilibrium with the excited state. Then one needs to run a = ground state single point energy calculation requesting non-equilibirum = solvation by reading the solvent reaction field from the checkpoint = file. >=20 >=20 >=20 > With best regards, > Igors Mihailovs > Institute of Solid State Physics, > University of Latvia >=20 >=20 > 2014-11-04 3:11 GMT+02:00 Di Fan happy.fandi||163.com = : >=20 > Sent to CCL by: "Di Fan" [happy.fandi*|*163.com] > Dears, >=20 > I have done the linear responds (LR) PCM and the specific state (SS) = PCM to a molecular with a veriety of solvents. I can't sure if the SS = change the ground state referance during the optimization process of the = excited state cavity,because it might lead to unphysical values when the = charge transfer is extreme. I want to check the result by corrected = linear responds (cLR) PCM scheme that is also available in G09.D, but I = am introble to set the key words. >=20 > If I only want to calculate the single point energy of the optical = LR-PCM geometry, how should I set up in the keywords? Could you be kind = enough to help me? >=20 > Thanks in advance. >=20 > Best regards. >=20 > DiFan > E-mail:happy.fandi]=3D[163.com >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY{}ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 -- Christopher J. Cramer Elmore H. Northey Professor and Associate Dean for Academic Affairs University of Minnesota Department of Chemistry and College of Science & Engineering Minneapolis, MN 55455-0431 Phone: (612) 624-0859 (Chemistry) Phone: (612) 624-9371 (CSE) -------------------------- Mobile: (952) 297-2575 Email: cramer---umn.edu Twitter: ---ChemProfCramer Website: http://pollux.chem.umn.edu --Apple-Mail=_A77FF31F-E269-4930-BA46-D7535C8D7ABE Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 The = topic of solvatochromism =97 and the various models available to = implement solvatochromic effects into excited-state calculations =97 is = one that is complex because (as touched upon in some of the discussion = that prompted this post), 

(i) there are at = least two solvent response time scales that need to be considered for = vertical processes,
(ii) there are many quite different means = to determine excited-state wave functions, or response = properties, 
(iii) for those models based on a = ground-state reference, one can adopt varying degrees of = self-consistency with respect to the excited state for each (all) of the = various operators involved, and finally
(iv) there may or may = not be enforcement of orthogonality between the solvated excited state = and the solvated ground state

Those interested = in this topic may find our paper =97 Marenich, A. V.; Cramer, C. J.; = Truhlar, D. G.; Guido, C. A.; Mennucci, B.; Scalmani, G.; Frisch, M. J. = "Practical Computation of Electronic Excitation in Solution: Vertical = Excitation Model" Chem. Sci. 2011, 2, = 2143 (doi:10.1039/c1sc00313e) =97 useful in so far as Table 2 = attempts to systematically categorize various solvation models = (including those implemented into Gaussian 09) with respect to the = manner in which they address these various issues. There is, of course, = accompanying discussion that goes far beyond anything I=92d want to = blast to all of CCL...

Best = regards,

Chris = Cramer

On Nov 4, 2014, at 10:18, Igors Mihailovs = igors.mihailovs0#gmail.com <owner-chemistry---ccl.net> = wrote:

Dear Mr. DiFan,

We had = recently a wonderful conversation on this topic with Gaussian help = center (which I would always advice You to contact, help{}gaussian.com), so I post here some quotes = > from their thorough reply (saving therefore some time for them :) ). I = hope You will find something useful in these quotes.

In regular = TD-SCF calculations one is using a linear response approach. One = computes the ground state reference (SCF) and the solvent reaction field = self-consistently with each other. Starting from that self-consistent = reaction field in equilibrium with the ground SCF electron density, the = linear-response approach add extra solvation terms that provide = correction for solvation effects on the excited state energies and = properties. This is an approximation to a self-consistent approach for = solving the solvent reaction field in equilibrium with the excited state = density (such as "ExternalIteration"). These solvation effects via = "linear response" approach are computed at each geometry, so they are = being updated in a TD-SCF geometry optimization, they are not frozen = > from the first optimization step.

The way you can think about the = difference between "linear-response" and "externaliteration" is that = "linear-response" apply the solvation effects to the transition electric = dipole, while "externaliteration" reflects the difference in solvation = effects between excited and ground states. Thus, "linear-response" is = going to work reasonably well for "bright", "dipole allowed" electronic = transitions. For "dark", "dipole forbidden" electronic transitions, the = transition electric dipoles are going to be zero or almost zero, so the = solvation effects computed with a "linear response" approach are going = to be negligible. This may be correct if the excited and ground states = have similar dipole moments, therefore similar electrostatic = interactions with the solvent. However, if excited and ground states = have noticeably different dipole moments, the solvation effects on the = excitation energies can also be significant and the "linear response" = approach would not be able to capture that solvation effect, while the = "externaliteration" approach may be able to do a better = job.
--------

The = response of the solvent to a change in the electron density of the = solute is generally separated into two components, "slow" and "fast". In = a photon absorption process, one can assume that there is a fast change = in the solute electron density as a result of the absorption and that = the relaxation of the solute geometry and the solvation shell around the = solute occurs much slower than the initial change in the solute electron = density. So, when modeling a photon absorption process, we would want to = allow the "fast" (electronic) component of the solvent polarization to = respond to the change in the solute electron density, while keeping the = "slow" (orientational) component of the solvent polarization frozen from = what was in equilibrium with the ground state electron density. What I = described is a "non-equilibrium" solvation process and this is the = default for TD-SCF single point energy calculations with SCRF, since = typically one does a TD-SCF single point energy calculation at the = optimized ground state geometry in order to obtain ground to excited = state vertical excitation energies to model a photon absorption = process.


Calculations of the TD-SCF excited state relaxed = density (Density=3DCurrent), geometry optimizations, and frequency = calculations are done by default as "equilibrium" solvation processes, = so both the the "fast" (electronic) and "slow" (orientational) = components of the solvent polarization are allowed to respond to the = change in the solute electron density. It makes sense since, in an = excited state geometry optimization, one is trying to find the = equilibrium geometry, so at the equilibrium geometry the solvent = reaction field should be in equilibrium with the solute excited = state.


Note also that since an "ExternalIteration" job = involves the computation of an excited state density (in order to = self-consistently solve the reaction field), the default for an = "ExternalIteration" job is to use an "equilibrium" solvation process. = Therefore, if one wants to use "ExternalIteration" for an absorption = process, for example, i.e. solve only for the "fast" solvent = polarization self-consistently, one would need to specifically run an = ground state job saving the solvent reaction field to the checkpoint = file and then run the "ExternalIteration" job and request a = non-equilibrium process by reading the solvent reaction field from the = checkpoint file. There is an example of this in the documentation of the = SCRF keyword in the G09 manual. There is also one example for the = emission process, where one uses equilibrium solvation in the excited = state "ExternalIteration" job at the excited state equilibrium geometry, = and saving the solvent reaction field in equilibrium with the excited = state. Then one needs to run a ground state single point energy = calculation requesting non-equilibirum solvation by reading the solvent = reaction field from the checkpoint file.



With best = regards,
Igors Mihailovs
Institute of Solid State = Physics,
University of = Latvia


2014-11-04 3:11 GMT+02:00 Di Fan = happy.fandi||163.com = <owner-chemistry{}ccl.net>:

Sent to CCL by: "Di  Fan" [happy.fandi*|*163.com]
Dears,

I have done the linear responds (LR) PCM and the specific state (SS) PCM = to a molecular with a veriety of solvents. I can't sure if the SS change = the ground state referance during the optimization process of the = excited state cavity,because it might lead to unphysical values when the = charge transfer is extreme. I want to check the result by corrected = linear responds (cLR) PCM scheme that is also available in G09.D, but I = am introble to set the key words.

If I only want to calculate the single point energy of the optical = LR-PCM geometry, how should I set up in the keywords? Could you be kind = enough to help me?

Thanks in advance.

Best regards.

DiFan
E-mail:happy.fandi]=3D[163.com



-=3D This is automatically added to each message by the mailing script = =3D-



E-mail to subscribers: CHEMISTRY{}ccl.net or use:
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/<= br>



Christopher J. Cramer

Elmore H. Northey Professor = and

  Associate Dean for Academic = Affairs

Department of Chemistry and

  College of Science = & = Engineering

=
Phone:  (612) 624-0859 (Chemistry)
Phone:  (612) 624-9371 = (CSE)
Mobile: (952) = 297-2575
cramer---umn.edu
Twitter:  ---ChemProfCramer
Website:  http://pollux.chem.umn.edu<= /div>

= --Apple-Mail=_A77FF31F-E269-4930-BA46-D7535C8D7ABE-- From owner-chemistry@ccl.net Tue Nov 4 13:43:01 2014 From: "Bradley Welch bwelch5|slu.edu" To: CCL Subject: CCL: interpolating potential energy curves? Message-Id: <-50701-141104134112-1245-td4/YbMf2/5NDjTMCsIafg/a\server.ccl.net> X-Original-From: "Bradley Welch" Date: Tue, 4 Nov 2014 13:41:07 -0500 Sent to CCL by: "Bradley Welch" [bwelch5()slu.edu] Dear all, I've seen in a number of papers that people will scan a number of energies and distances and they'll interpolate the minimum for the system based upon this (say for example a Benzene-Li+ system). What function are they fitting their energies and distances to so they can determine the minimum? Bradley Welch Saint Louis University From owner-chemistry@ccl.net Tue Nov 4 15:33:01 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor!=!fluor.quimica.uniovi.es" To: CCL Subject: CCL: interpolating potential energy curves? Message-Id: <-50702-141104151843-22260-bMuqtliNwZzzw8VgtMiP9A|a|server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 04 Nov 2014 21:06:25 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-*-fluor.quimica.uniovi.es] On Tue, Nov 04, 2014 at 01:41:07PM -0500, Bradley Welch bwelch5|slu.edu wrote: > I've seen in a number of papers that people will scan a number of > energies and distances and they'll interpolate the minimum for the > system based upon this (say for example a Benzene-Li+ system). What > function are they fitting their energies and distances to so they can > determine the minimum? Bradley, There are many options for doing that. Using a polynomial is not neccesarily the worst if you know well how to do it safely. What you are doing is interpolating. I can recomennd you good tools for the nest step: obtaining the vibrational and rotational levels. In the University of Waterloo you will find excellent openware codes by Robert J. LeRoy . Enjoy, Víctor -- \|/a "After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor++fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)