Sent to CCL by: "Lu s Sobral" [lsobral=2E/./=2Eh= > ovione=2Ecom]
I am doing PCM solvent calculations in methanol of a molec= > ule whose geometry
was previously optimized in the gas phase=2E The cal= > culations are being performed
at the B3LYP/6-31G(d) level of theory=2E = > This specific molecule is a transition
state and the geometry changed d= > uring PCM (IEFPCM) calculations=2E The output
structure presents a geom= > etry different from the input structure and it is not
a transition stat= > e=2E The software I am using is Gaussian 16=2E

Thank you,
Lus Sob= > ral

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On 2= >> 3 January 2021 21:25:08 EET, "Lu s Sobral lsobral!=3D!hovione=2Ecom" <ow= >> ner-chemistry/./ccl=2Enet> wrote:

> =3D"margin: 0pt 0pt 0pt 0=2E8ex; border-left: 1px solid rgb(204, 204, 204);= >> padding-left: 1ex;"> >>


Sent to CCL by: "Lu  s  Sobral" [lsobral=2E/./=2Eh=
>> ovione=2Ecom]
I am doing PCM solvent calculations in methanol of a molec=
>> ule whose geometry 
was previously optimized in the gas phase=2E The cal=
>> culations are being performed 
at the B3LYP/6-31G(d) level of theory=2E =
>> This specific molecule is a transition 
state and the geometry changed d=
>> uring PCM (IEFPCM) calculations=2E The output 
structure presents a geom=
>> etry different from the input structure and it is not 
a transition stat=
>> e=2E The software I am using is Gaussian 16=2E

Thank you,
Lus Sob=
>> ral



-=3D This is automatically added to each message by the =
>> mailing script =3D-
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>> ssage, please change
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>> =2E

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I would like to thank you for replying to my message. I have done PCM solvent calculations with other molecules, including transition states, and the geometry did not change. I the mean time, I tried to add the instruction "Close all;" prior to the program of the molecule which changed the geometry, and it worked well (geometry did not change). Thank you and best wishes, Lus Sobral "Igors Mihailovs igorsm_+_cfi.lu.lv" wrote:

Sent to CCL by: Igors Mihailovs [igorsm,cfi.lu.lv] ------UIALQZQ40TMZR3CHI3TNLMN12OO74X Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Mr=2E Sobral, I think what You described is pretty much normal? Surely if the molecule i= s not completely rigid (such as pyrene or so) there will be differences bet= ween the gas phase and the solvent phase=2E As what regards finding the transition state, maybe this would be helpful: https://joaquinbarroso=2Ecom/2016/05/26/the-art-of-finding-transition-stat= es-part-1/ Best wishes, Igors Mihailovs On 23 January 2021 21:25:08 EET, "Lu s Sobral lsobral!=3D!hovione=2Ecom" <= owner-chemistry/./ccl=2Enet> wrote:

Sent to CCL by: "Lu s Sobral" [lsobral=2E/./=2Ehovione=2Ecom] I am doing PCM solvent calculations in methanol of a molecule whose geometry=20 was previously optimized in the gas phase=2E The calculations are being performed=20 at the B3LYP/6-31G(d) level of theory=2E This specific molecule is a transition=20 state and the geometry changed during PCM (IEFPCM) calculations=2E The output=20 structure presents a geometry different from the input structure and it is not=20 a transition state=2E The software I am using is Gaussian 16=2E Thank you, Lus Sobral -=3D This is automatically added to each message by the mailing script =

http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST/./ccl=2Enet or use http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message Subscribe/Unsubscribe:=20 http://www=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml Before posting, check wait time at: http://www=2Eccl=2Enet Job: http://www=2Eccl=2Enet/jobs=20 Conferences: http://server=2Eccl=2Enet/chemistry/announcements/conference=

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--=20 Sent from my Android device with K-9 Mail=2E Please excuse my brevity=2E ------UIALQZQ40TMZR3CHI3TNLMN12OO74X Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable <html><head></head><body>Dear Mr=2E Sobral, I think what You describ= ed is pretty much normal? Surely if the molecule is not completely rigid (s= uch as pyrene or so) there will be differences between the gas phase and th= e solvent phase=2E As what regards finding the transition state, may= be this would be helpful: <a href=3D"https://joaquinbarroso=2Ecom/20= 16/05/26/the-art-of-finding-transition-states-part-1/">https://joaquinbarro= so=2Ecom/2016/05/26/the-art-of-finding-transition-states-part-1/</a> <br=

3 January 2021 21:25:08 EET, "Lu s Sobral lsobral!=3D!hovione=2Ecom" <ow= ner-chemistry/./ccl=2Enet> wrote:<blockquote class=3D"gmail_quote" style= =3D"margin: 0pt 0pt 0pt 0=2E8ex; border-left: 1px solid rgb(204, 204, 204);= padding-left: 1ex;"> <pre class=3D"k9mail"> Sent to CCL by: "Lu s Sobral" [lsobral=2E/./=2Eh= ovione=2Ecom] I am doing PCM solvent calculations in methanol of a molec= ule whose geometry was previously optimized in the gas phase=2E The cal= culations are being performed at the B3LYP/6-31G(d) level of theory=2E = This specific molecule is a transition state and the geometry changed d= uring PCM (IEFPCM) calculations=2E The output structure presents a geom= etry different from the input structure and it is not a transition stat= e=2E The software I am using is Gaussian 16=2E Thank you, Lus Sob= ral -=3D This is automatically added to each message by the = mailing script =3D- To recover the email address of the author of the me= ssage, please change the strange characters on the top line to the /./

ref=3D"http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message">http://www=2Ecc= l=2Enet/cgi-bin/ccl/send_ccl_message</a> E-mail to administrators: C= HEMISTRY-REQUEST/./ccl=2Enet or use <a

CHEMISTRY###ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST###ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/