Sent to CCL by: "Benoit Benoit" [a= blux13*gmail=2Ecom]
Dear CCLers,

I would like to ask you about th= e way to calculate the surface area=2E Could you
tell me how to get it = using Gaussian, please?

Any help is appreciated

Regards,
<= br>Benoit

-=3D This is automatically added to each message b= y 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= (a) sign=2E You can also
look up the X-Original-From: line in the mail he= ader=2E

E-mail to subscribers: CHEMISTRY(a)ccl=2Enet or use:
= http://www= =2Eccl=2Enet/cgi-bin/ccl/send_ccl_message

E-mail to administrato= rs: CHEMISTRY-REQUEST(a)ccl=2Enet or use
http://www=2Eccl=2Enet/cgi-bin/ccl/sen= d_ccl_message
http://www=2Eccl=2Enet/chemis= try/sub_unsub=2Eshtml

Before posting, check wait time at: http://www=2Eccl=2Enet

Job: http://www=2Eccl=2Enet/jobs
Confer= ences: http://server=2Eccl=2Enet/chemistry/announcements/conferences/
Search Messages: http://www=2Eccl=2Enet/chemistry/searchccl/index=2Eshtml

If your mail bounces from CCL with 5=2E7=2E1 error, check:
= http://www=2Eccl=2Enet= /spammers=2Etxt

RTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instruc= tions/

Hi ag= ain,

I see that the CCL list server substituted =E2= =80=9C- -=E2=80=9D for the =E2=80=9Cat=E2=80=9D symbol in the Jmol commands= . Jmol uses that symbol to reference variable values.

Sent from Mail for Windows

From: John Keller jwkeller- -alaska.edu
Sent: Tuesday, November 8, 2022 12:32 PM
To: Keller, John W
Subject: CCL:= G: Area calculation using Gaussian

= ;

Sent to CCL by: John Keller [jwkeller##alas= ka.edu]

Hi Benoit,

I do this with Gaussian, WebMO, and Jmol. Jmol calculates th= e surface area, and gives complete control on the graphical display of the = surface.

In Gaussian, run a single point pop job with the route section= like this:

#N B3LYP/6-31G(d,p) SP GFINPUT POP=3DFULL

title<= /p>

0 1<= /o:p>

Open the job in WebMO. = Display the density. Do File, Export Molecule, Cube Format

WebMO saves the cube file as "molecule.cub" &n= bsp;You need the pro version of WebMO to do this. (If you don=E2=80=99t hav= e that version, go to the free WebMO demo site (https://www.webmo.net/demo/) and upload the output.log fil= e from your Gaussian calculation.)

= ;

In Jmol, open the console, and enter t= he following commands:

cd (path to directory containing molecule.cub);

load molecule.cub;

isosurface one cutoff 0.02 molecule.cub mesh nofill;

background white; color bonds gainsboro;

set echo top left; font echo 20 bold; color echo= purple;

isosurface one area;=

echo isosurface area=3D ---{isosurfacearea};<= /o:p>

The= area units are Angstroms squared.

= ;

(In the Jmol commands above I included= a few optional display details as an example. For more details, see the Jm= ol documentation at http= s://chemapps.stolaf.edu/jmol/docs/ .)

Sent from Mail for Windows

From: Benoit Benoit ablux13(-)gmail.com
Sent:= Tuesday, November 8, 2022 12:47 AM
To: Keller, John W
Subject: CCL:G: Area calc= ulation using Gaussian

Se= nt to CCL by: "Benoit Benoit" [ablux13*gmail.com]

Dear CCLers,

&= nbsp;

I would like to ask you about the = way to calculate the surface area. Could you

tell me how to get it using Gaussian, please?

Any help is apprecia= ted

Regards,

Benoit

<= o:p>

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

To r= ecover the email address of the author of the message, please change

the strange characters on the top line to the = --- sign. You can also

look up the X-Ori= ginal-From: line in the mail header.

&nb= sp;

http:= //www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST---ccl.net or use

&nb= sp; <= /o:p>

&nb= sp; http://www.ccl.net/chemistry/sub_unsub.sht= ml

<= p class=3DMsoNormal>

Conferences: = http://server.ccl.net/chemistry/announcements/conferences/

Search Message= s: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mail bounce= s from CCL with 5.7.1 error, check:

&nbs= p;

RTFI: http://www.ccl.net/chemistry/aboutccl/in= structions/

-=3Dis is automatically added to each message by the= mailing script =3D To recover the email address of the author of the messa= ge, please change the strange characters on the top line to the ^ sign. You= can alsoE-mail to s= ubscribers: CHEMISTRY^ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_c= cl_messagehttp:= //www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://ww= w.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: htt= p://www.ccl.netConferences: http://server.ccl= .net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.n= et/chemistry/searchccl/index.shtml If your mail bounces from CCL with 5.7.1= error, check:RTFI: http://www.ccl.net/che= mistry/aboutccl/instructions/

&nbs= p;

Sent to CCL by: =22Benoi= t Benoit=22 =5Bablux13*gmail.com=5D
Dear CCLers,

I would= like to ask you about the way to calculate the surface area. Could you <= br />tell me how to get it using Gaussian, please=3F

Any help = is appreciated

Regards,

Benoit

-=3D This is automatically added to each message by the mailing script= =3D-
To recover the email address of the author of the message, ple= ase change
the strange characters on the top line to the =5F.=5F sig= n. You can also
look up the X-Original-=46rom: line in the mail head= er.

E-mail to subscribers: CHEMISTRY=5F.=5Fccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage

E-mai= l to administrators: CHEMISTRY-REQUEST=5F.=5Fccl.net or use
http://= www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage

http://www.ccl.ne= t/chemistry/sub=5Funsub.shtml

Before posting, check wait t= ime at: http://www.ccl.net
Job: http://www.ccl.net/jobs<= /a>
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchc= cl/index.shtml

If your mail bounces from CCL with 5.7.1 er= ror, check:
ht= tp://www.ccl.net/spammers.txt

RT=46I: http://www.ccl.net/chemis= try/aboutccl/instructions/