-----Original Message-----
From: zjwu [mailto:zjwu %! at !% ns.ciac.jl.cn]
Sent: Thursday, May 01, 2003 8:27 PM
To: help %! at !% gaussian.com
Cc: chemistry %! at !% ccl.net
Subject: CCL:Re: CPCM TS locationDear Dr. Hess,
Do you know any publications containing cpcm ts structure calculations? I do find some papers on local minima optimizations using cpcm, but did not see any paper on transition state calculation using cpcm model?
Any papers on this aspect are appreaciated.
Best wishes,
Zhijian Wu
Dear Dr. Zhijian Wu,You have performed the steps I'd recommend, i.e. using the gas-phaseHessian or the Hessian from an Onsager calculation. Since these optionsdid not work, it might be necessary to calculate the CPCM Hessian. Youcannot do this with "opt=(ts,calcfc)" in G98, but you can perform atwo-step job in which the first step uses "freq" and the second jobstep uses "opt=(ts,rcfc)". You might also consider performing an"opt=qst3" calculation in which you use your Onsager model optimized TSas the initial guess structure for the CPCM transition state.Regards,Jim HessOn Thursday, April 24, 2003, at 01:13 AM, zjwu wrote:>> Dear Dr. Hess,>>>> ?/DIV>>>>> I mean the job failing because the structure is not the TS structure>> anymore. The calculation may converge but goes to different geometry>> which I did not want. I have tried to read force constants at cpcm>> calculation from either gas phase frequency calculation or Onsager>> frequency calculation (these frequencies are obtained based on the>> optimized geometry) (calculation using Onsager model works well for>> the TS calculation).?n addition, I also tried opt=(ts,calcfc), but as>> you know,?alcfc does not exist for?pcm.?t seems g03 is possible to>> calculate fc at cpcm level.>>>> ?/DIV>>>>> Hope I have made myself clear.>>>> ?/DIV>>>>> Thank you very much for your answer.>>>> ?/DIV>>>>> Best regards,>>>> ?/DIV>>>>> Zhijian Wu>>>> ?/DIV>>>>>>><< image.tiff>>>>> Dear?r.?hijian?u,>> ??Is?his?ob?ailing?ecause?t?uns?ut?f?ptimization?ycles??'d>> ?/DIV>>> need?o?now?ore?etails?bout?hat?s?oing?rong?efore??ake?/DIV>>> detailed?uggestions,?ut?ne?ossible?ay?o?mprove?his?alculation?/DIV>>> is?o?alculate?he?orce?onstants?n?he?olution?hase,?hen?se?/DIV>>> these?orce?onstants?o?tart?he?ransition?tate?earch.>.?sually?he>> ?/DIV>>> gas-phase?essian?s??ood?nough?pproximation,?ut?n?ome?ases?/DIV>>> where?he?as-phase?nd?olution-phase?otential?nergy?urfaces?re?/DIV>>> different?nough,?xplicitly?alculating?he?econd?erivatives?n?he?/DIV>>> solution?hase?an?e?elpful.?ncidentally,?f?ou?re?sing?98,?he?/DIV>>> CPCM?econd?erivatives?ill?e?erformed?y?umerical?ifferentiation?/DIV>>> of?he?nalytic?radients?nd?f?ou?re?sing?03,?he?econd?/DIV>>> derivatives?ill?e?alculated?nalytically.>> ?/DIV>>> Regards,>> Jim?ess>> ?/DIV>>> ++++++++++++++++++++++++++>> James?ess,?h.D.>> Customer?upport?cientist>> Gaussian,?nc.>> e-mail:?elp %! at !% gaussian.com>> ++++++++++++++++++++++++++>> ?/DIV>>> ?/DIV>>> On?uesday,?pril?2,?003,?t?8:29?M,?jwu?rote:>> ?/DIV>>> > > ?ear?embers,>> > >>> > > ?/DIV>>> > >>> > > ??m?rying?o?ocate?he?ransition?tate?sing?pcm?odel.?he?/DIV>>> > > ?nitial?tructure?s?rom?as?hase?ptimized?ransition?tructure?/DIV>>> > >>> ?with?orrect?ibrational?ode).?he?ptimization?t?pcm?evel?ails?/DIV>>> > > ?y?he?ollowing?eywords>> > >>> > > ?/DIV>>> > >>> > >>> ?b3lyp/6-31g(d,p)?pt=(ts,?eadfc,?oeigen)?crf=(cpcm,solvent=water)>> > >>> > > ?/DIV>>> > >>> > > ?o?nybody?as?xperience?n?pcm?ransition?tructure?alculation?>> > >>> > > ?/DIV>>> > >>> > > ?hanks??ot.>> > >>> > > ?/DIV>>> > >>> > > ?est?egards,>> > >>> > > ?/DIV>>> > >>> > > ?hijian?u>> > >Dear Dr. Zhijian Wu,You have performed the steps I'd recommend, i.e. using thegas-phase Hessian or the Hessian from an Onsager calculation. Sincethese options did not work, it might be necessary to calculate theCPCM Hessian. You cannot do this with "opt=(ts,calcfc)" in G98, butyou can perform a two-step job in which the first step uses "freq" andthe second job step uses "opt=(ts,rcfc)". You might also considerperforming an "opt=qst3" calculation in which you use your Onsagermodel optimized TS as the initial guess structure for the CPCMtransition state.Regards,Jim HessOn Thursday, April 24, 2003, at 01:13 AM, zjwu wrote:<< excerpt> Dear Dr. Hess,?/DIV>I mean the job failing because the structure is not the TS structureanymore. The calculation may converge but goes to different geometrywhich I did not want. I have tried to read force constants at cpcmcalculation from either gas phase frequency calculation or Onsagerfrequency calculation (these frequencies are obtained based on theoptimized geometry) (calculation using Onsager model works well forthe TS calculation).?n addition, I also tried opt=(ts,calcfc), but asyou know,?alcfc does not exist for?pcm.?t seems g03 is possible tocalculate fc at cpcm level.?/DIV>Hope I have made myself clear.?/DIV>Thank you very much for your answer.?/DIV>Best regards,?/DIV>Zhijian Wu?/DIV><< /excerpt> < < image.tiff><< excerpt>Dear?r.?hijian?u,??Is?his?ob?ailing?ecause?t?uns?ut?f?ptimization?ycles??'d?/DIV>need?o?now?ore?etails?bout?hat?s?oing?rong?efore??ake?/DIV>detailed?uggestions,?ut?ne?ossible?ay?o?mprove?his?alculation?/DIV>is?o?alculate?he?orce?onstants?n?he?olution?hase,?hen?se?/DIV>these?orce?onstants?o?tart?he?ransition?tate?earch..?sually?he?/DIV>gas-phase?essian?s??ood?nough?pproximation,?ut?n?ome?ases?/DIV>where?he?as-phase?nd?olution-phase?otential?nergy?urfaces?re?/DIV>different?nough,?xplicitly?alculating?he?econd?erivatives?n?he?/DIV>solution?hase?an?e?elpful.?ncidentally,?f?ou?re?sing?98,?he?/DIV>CPCM?econd?erivatives?ill?e?erformed?y?umerical?ifferentiation?/DIV>of?he?nalytic?radients?nd?f?ou?re?sing?03,?he?econd?/DIV>derivatives?ill?e?alculated?nalytically.?/DIV>Regards,Jim?ess?/DIV>++++++++++++++++++++++++++James?ess,?h.D.Customer?upport?cientistGaussian,?nc.e-mail:?elp %! at !% gaussian.com++++++++++++++++++++++++++?/DIV>?/DIV>On?uesday,?pril?2,?003,?t?8:29?M,?jwu?rote:?/DIV>>> > ?ear?embers,>> >>> > ?/DIV>>> >>> > ??m?rying?o?ocate?he?ransition?tate?sing?pcm?odel.?he?/DIV>>> > ?nitial?tructure?s?rom?as?hase?ptimized?ransition?tructure?/DIV>>> >?with?orrect?ibrational?ode).?he?ptimization?t?pcm?evel?ails?/DIV>>> > ?y?he?ollowing?eywords>> >>> > ?/DIV>>> >>> >?b3lyp/6-31g(d,p)?pt=(ts,?eadfc,?oeigen)?crf=(cpcm,solvent=water)>> >>> > ?/DIV>>> >>> > ?o?nybody?as?xperience?n?pcm?ransition?tructure?alculation?>> >>> > ?/DIV>>> >>> > ?hanks??ot.>> >>> > ?/DIV>>> >>> > ?est?egards,>> >>> > ?/DIV>>> >>> > ?hijian?u>> ><< /excerpt>