From owner-chemistry@ccl.net Wed Oct 12 02:15:01 2011 From: "Kamalakar Jadhav kjadhav^^vlifesciences.com" To: CCL Subject: CCL: VLife Webinar on Fragment based GQSAR for GPCR studies Message-Id: <-45618-111012021430-25757-EfSnuIES4i4+8Elo/U4gZg.:.server.ccl.net> X-Original-From: "Kamalakar Jadhav" Date: Wed, 12 Oct 2011 02:14:29 -0400 Sent to CCL by: "Kamalakar Jadhav" [kjadhav*vlifesciences.com] Dear colleagues, You are cordially invited to attend the following events: "Fragment based GQSAR for GPCR studies!" Webinar, Wednesday , 19 October 2011 This exclusive webinar covers: -GPCR modeling challenges -Introduction to GQSAR -Model building leads to lead optimization -Interpretation Time Zone - 03:00 PM (Sydney Time) - 10:30 AM (India Time) - 10:30 AM (UK Time) - 03:00 PM (India Time) - 12:30 PM (US Eastern Time) Reserve your Webinar seat now at: http://www.vlifesciences.com/webinar/Webinar.php Kind Regards Kamalakar Jadhav VLife Sciences Technologies Pvt. Ltd. From owner-chemistry@ccl.net Wed Oct 12 06:59:00 2011 From: "sumit () iiser,pune sumitkumar() iiserpune.ac.in" To: CCL Subject: CCL:G: can GAUSS VIEW 4.1 Version use for visvalization of g09 outout files Message-Id: <-45619-111012065559-9194-VnuubneqKp0u71cLiWQJbA++server.ccl.net> X-Original-From: "sumit {:} iiser,pune" Content-Type: multipart/alternative; boundary=001517447f3c10604104af17dedf Date: Wed, 12 Oct 2011 16:25:51 +0530 MIME-Version: 1.0 Sent to CCL by: "sumit ~~ iiser,pune" [sumitkumar ~~ iiserpune.ac.in] --001517447f3c10604104af17dedf Content-Type: text/plain; charset=UTF-8 Dear Friends, I am getting one very different kind of problem. when i am using *gauss view 4.1* to open the output file of *G03,* it was opening but the same *gauss view 4.1* is not able to open *G09 *output files. Please help me to came out from this problem * ------------------------------------------------------------------------------------------- * *Sumit Kumar Research Scholar* *(laser spectroscopy) Indian Institutes of Science Education and Research,**pune* * -------------------------------------------------------------------------------------------- * --001517447f3c10604104af17dedf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Friends,
=C2=A0
I am getting one very different kind of problem.
when i am using gauss view 4.1 to open the output fil= e of G03, it was opening but the same gauss view 4= .1 is not able to open G09 output files.
Please help me to came out from this problem


--------------------------------------= -----------------------------------------------------
Sumit Kumar=
Research Scholar
(laser spec= troscopy)
Indian Institutes of Science Education and Research,pune
-----------= ---------------------------------------------------------------------------= ------
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0
=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0


--001517447f3c10604104af17dedf-- From owner-chemistry@ccl.net Wed Oct 12 08:07:00 2011 From: "Close, David M. CLOSED]*[mail.etsu.edu" To: CCL Subject: CCL: can GAUSS VIEW 4.1 Version use for visvalization of g09 outout files Message-Id: <-45620-111012080613-29811-6bMS+wX9iVwceDkLuyeMvw^_^server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9D6140C35ABD534F9C463F41FC3A9CC14E056FFAetsums2etsuedu_" Date: Wed, 12 Oct 2011 12:06:08 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." 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Manzetti Content-Type: multipart/alternative; boundary=bcaec548a7e7534ae504af1a6bb8 Date: Wed, 12 Oct 2011 15:58:31 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti]~[gmail.com] --bcaec548a7e7534ae504af1a6bb8 Content-Type: text/plain; charset=ISO-8859-1 Dear CCLrs, which basis set is most appropriate for calculating radical cation species of aromatic compunds? Which pitfalls and details should one inlcude in the preparation of the run file for Gaussian? With all the best Sergio --bcaec548a7e7534ae504af1a6bb8 Content-Type: text/html; charset=ISO-8859-1 Dear CCLrs, which basis set is most appropriate for calculating radical cation species of aromatic compunds? Which pitfalls and details should one inlcude in the preparation of the run file for Gaussian?

With all the best

Sergio
--bcaec548a7e7534ae504af1a6bb8-- From owner-chemistry@ccl.net Wed Oct 12 10:34:01 2011 From: "Kamalakar Jadhav kjadhav!^!vlifesciences.com" To: CCL Subject: CCL: VLife Webinar on Fragment based GQSAR for GPCR studies Message-Id: <-45622-111012021009-10385-ht2YLDZtwYnV0ZNRf/feIA-x-server.ccl.net> X-Original-From: "Kamalakar Jadhav" Date: Wed, 12 Oct 2011 02:10:07 -0400 Sent to CCL by: "Kamalakar Jadhav" [kjadhav\a/vlifesciences.com] Dear colleagues, You are cordially invited to attend the following events: "Fragment based GQSAR for GPCR studies!" Webinar, Wednesday , 19 October 2011 This exclusive webinar covers: GPCR modeling challenges Introduction to GQSAR Model building leads to lead optimization Interpretation System Requirements PC-based attendees Required: Windows 2000, XP Home, XP Pro, 2003 Server, Vista Macintosh-based attendees Required: Mac OS X 10.4 (Tiger) or newer Time Zone 03:00 PM (Sydney Time) 10:30 AM (India Time) 10:30 AM (UK Time) 03:00 PM (India Time) 12:30 PM (US Eastern Time) Reserve your Webinar seat now at: http://www.vlifesciences.com/webinar/Webinar.php Kind Regards Kamalakar Jadhav VLife Sciences Technologies Pvt. Ltd. From owner-chemistry@ccl.net Wed Oct 12 11:38:00 2011 From: "Laura Albrecht lauraalbrecht!=!dal.ca" To: CCL Subject: CCL: AIMall energy of water dimer gives huge error with CP/ BSSE correction Message-Id: <-45623-111012113538-32262-iyacllJWk5TDNUsafFq9BA]|[server.ccl.net> X-Original-From: "Laura Albrecht" Date: Wed, 12 Oct 2011 11:35:35 -0400 Sent to CCL by: "Laura Albrecht" [lauraalbrecht,dal.ca] Hi Sujit, Thanks for the reply. Sorry, I meant to type wfx not wfn in the previous email: I use the AIMQB program (part of AIMstudio) to open/run my files. So I give it a file.fchk (which is written from the file.chk using the formchk command in G09) and then it writes a file.wfx and does the analysis. > From what I understand about CP method for BSSE, it shouldn't change the final electron distribution, it just does extra calculations to find out what the BSSE is and correct for it in the final energy report. The EUMP2 values reflect this, but the AIM energies are very different for CP and non-CP corrected systems. When you run your AIM calculations do you include any BSSE correction? I have checked the AIM help information, but there is no mention of BSSE/CP/or ghost atoms and AIM. /Laura > "Sujit Kumar Mondal sujitharvard()gmail.com" wrote: > > Sent to CCL by: Sujit Kumar Mondal [sujitharvard a gmail.com] > --bcaec51f9061f534c104af0d62c7 > Content-Type: text/plain; charset=ISO-8859-1 > > Also you need to change the file.fchk to AIM wave function file .wfx during > AIMALL calculation and then start the calculation. Please look at the "help" > in AIMALL. > > Sujit > > On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar Mondal > wrote: > > > Hi Laura > > I am also using the AIMALL programme, i never try to use the file path > > .wfn but I always try to use .fchk for AIMALL calculation. You can > > change file path using G09 file.chk(check point file) to file > > .fchk and can try AIMALL for calculation. > > > > Sujit > > > > > > > > On Tue, Oct 11, 2011 at 3:13 PM, Laura Albrecht lauraalbrecht/./dal.ca < > > owner-chemistry:ccl.net> wrote: > > > >> > >> Sent to CCL by: "Laura Albrecht" [lauraalbrecht..dal.ca] > >> Hello CCL subscribers. > >> > >> > >> I am attempting calculation of water dimers at MP2/aug-cc-pVTZ level > >> theory corrected for BSSE with the Boys and Bernardi counterpoise approach > >> (implemented with the counterpoise=2 option in G09 vs A.02). After a single > >> point calculation the formatted checkpoint file is analyzed using the AIMall > >> programs. I use AimQB to write the .wfn file. > >> > >> The resulting total energies as given by AIMall are ~318 kcal/mol greater > >> than the G09 EUPM2 final energies. If I neglect the CP correction in G09 > >> calculation, the AIM calculated total energies are only ~0.01 kcal/mol > >> greater than the (more accurate) G09 energies. AIM energies are taken from > >> the .sumviz file, no modifications. > >> > >> Optimizing the geometry to include CP correction does not solve the issue, > >> and neither does improving the basis set. The virial ratio is 2.00173 for > >> single point and 2.000978 for optimized (no CP) and 2.001699 (with CP) > >> > >> Is there a known issue with AIMall calculations on G09/Counterpoise > >> output? Is it possible that G09 writes the (formatted)checkpoint file in a > >> different way when it applies CP correction, and thus the aimQB program is > >> misprinting the .wfn file? Finally, is it even necessary to use the BSSE > >> corrected .fchk file for the AIM calculation since the final wavefunction > >> should be essentially the same, since CP correction on a SP calculation just > >> yields an energy correction factor and does not change the dimer electron > >> density topology (?). > >> > >> Any hints or literature direction would be immensely appreciated. > >> > >> > >> Sincerely, > >> > >> > >> Laura Albrecht > >> Dalhousie University, > >> Halifax, NS, Canada>> > >> > >> > > > > --bcaec51f9061f534c104af0d62c7 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > >
Also you need to change the file.fchk to AIM wave function file .wfx d= > uring AIMALL calculation and then start the calculation. Please look at the= > "help" in AIMALL.
>
=A0
>
Sujit

>
On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar Mon= > dal <sujitha= > rvard:gmail.com> wrote:
>
; PADDING-LEFT: 1ex" class=3D"gmail_quote"> >
Hi Laura
>
=A0=A0I am also using the AIMALL programme,=A0i never try to use the f= > ile=A0path .wfn=A0but=A0I always try to use .fchk for AIMALL calculation. Y= > ou can change=A0file path using G09 file.chk(check point file)=A0to file .f= > chk=A0and=A0can=A0try AIMALL for calculation.
>
>
=A0
>
Sujit
 >
>
>
>
=A0
>
=A0
>
=A0
>
On Tue, Oct 11, 2011 at 3:13 PM, Laura Albrecht = > lauraalbrecht/./dal.ca an dir=3D"ltr">< ank">owner-chemistry:ccl.net> wrote:
> >
; PADDING-LEFT: 1ex" class=3D"gmail_quote">
Sent to CCL by: "Laura = > =A0Albrecht" [lauraalbrecht.. nk">dal.ca]
> Hello CCL subscribers.


I am attempting calculation of water dime= > rs at MP2/aug-cc-pVTZ level theory corrected for BSSE with the Boys and Ber= > nardi counterpoise approach (implemented with the counterpoise=3D2 option i= > n G09 vs A.02). After a single point calculation the formatted checkpoint f= > ile is analyzed using the AIMall programs. I use AimQB to write the .wfn fi= > le.
>
The resulting total energies as given by AIMall are ~318 kcal/mol great= > er than the G09 EUPM2 final energies. If I neglect the CP correction in G09= > calculation, the AIM calculated total energies are only ~0.01 kcal/mol gre= > ater than the (more accurate) G09 energies. AIM energies are taken from the= > .sumviz file, no modifications.
>
Optimizing the geometry to include CP correction does not solve the iss= > ue, and neither does improving the basis set. The virial ratio is 2.00173 f= > or single point and 2.000978 for optimized (no CP) and 2.001699 (with CP) r> >
Is there a known issue with AIMall calculations on G09/Counterpoise out= > put? Is it possible that G09 writes the (formatted)checkpoint file in a dif= > ferent way when it applies CP correction, and thus the aimQB program is mis= > printing the .wfn file? Finally, is it even necessary to use the BSSE corre= > cted .fchk file for the AIM calculation since the final wavefunction should= > be essentially the same, since CP correction on a SP calculation just yiel= > ds an energy correction factor and does not change the dimer electron densi= > ty topology (?).
>
Any hints or literature direction would be immensely appreciated.
r>
Sincerely,


Laura Albrecht
Dalhousie University,
Hali= > fax, NS, Canada



-=3D This is automatically added to each mes= > sage by the mailing script =3D-look= > up the X-Original-From: line in the mail header.

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> > --bcaec51f9061f534c104af0d62c7-- > > From owner-chemistry@ccl.net Wed Oct 12 13:58:01 2011 From: "Sujit Kumar Mondal sujitharvard*gmail.com" To: CCL Subject: CCL: AIMall energy of water dimer gives huge error with CP/ BSSE correction Message-Id: <-45624-111012135639-2049-RG4R9l9ct8ALjU4UEF3lQg*o*server.ccl.net> X-Original-From: Sujit Kumar Mondal Content-Type: multipart/alternative; boundary=bcaec520f1bd73ba1d04af1dbefb Date: Wed, 12 Oct 2011 12:56:30 -0500 MIME-Version: 1.0 Sent to CCL by: Sujit Kumar Mondal [sujitharvard~~gmail.com] --bcaec520f1bd73ba1d04af1dbefb Content-Type: text/plain; charset=ISO-8859-1 Hi Laura you have asked a very valued question, I never used BSSE corrected file for AIMALL. I have used for .fchk file for AIMALL calculation to figure the some quantum mechanical parameter after SP calculation from G-09. I do not know whether AIMALL can do that also...I am not sure...but I have used BSSE for G-09 to correct the final energy report from G-09. My AIMALL calculations are very specific to figure out a precise quantum mechanical parameter. I did not include any BSSE correction for my AIMALL calculations because I depend on the energy values from G-09 out put. Sujit On Wed, Oct 12, 2011 at 10:35 AM, Laura Albrecht lauraalbrecht!=!dal.ca < owner-chemistry _ ccl.net> wrote: > > Sent to CCL by: "Laura Albrecht" [lauraalbrecht,dal.ca] > Hi Sujit, > > Thanks for the reply. > > Sorry, I meant to type wfx not wfn in the previous email: > I use the AIMQB program (part of AIMstudio) to open/run my files. So I give > it a file.fchk (which is written from the file.chk using the formchk command > in G09) and then it writes a file.wfx and does the analysis. > > > > From what I understand about CP method for BSSE, it shouldn't change the > final electron distribution, it just does extra calculations to find out > what the BSSE is and correct for it in the final energy report. The EUMP2 > values reflect this, but the AIM energies are very different for CP and > non-CP corrected systems. > > > When you run your AIM calculations do you include any BSSE correction? > I have checked the AIM help information, but there is no mention of > BSSE/CP/or ghost atoms and AIM. > > > /Laura > > > > > "Sujit Kumar Mondal sujitharvard()gmail.com" wrote: > > > > Sent to CCL by: Sujit Kumar Mondal [sujitharvard a gmail.com] > > --bcaec51f9061f534c104af0d62c7 > > Content-Type: text/plain; charset=ISO-8859-1 > > > > Also you need to change the file.fchk to AIM wave function file .wfx > during > > AIMALL calculation and then start the calculation. Please look at the > "help" > > in AIMALL. > > > > Sujit > > > > On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar Mondal > > wrote: > > > > > Hi Laura > > > I am also using the AIMALL programme, i never try to use the file > path > > > .wfn but I always try to use .fchk for AIMALL calculation. You can > > > change file path using G09 file.chk(check point file) to file > > > .fchk and can try AIMALL for calculation. > > > > > > Sujit > > > > > > > > > > > > On Tue, Oct 11, 2011 at 3:13 PM, Laura Albrecht lauraalbrecht/./dal.ca< > > > owner-chemistry:ccl.net> wrote: > > > > > >> > > >> Sent to CCL by: "Laura Albrecht" [lauraalbrecht..dal.ca] > > >> Hello CCL subscribers. > > >> > > >> > > >> I am attempting calculation of water dimers at MP2/aug-cc-pVTZ level > > >> theory corrected for BSSE with the Boys and Bernardi counterpoise > approach > > >> (implemented with the counterpoise=2 option in G09 vs A.02). After a > single > > >> point calculation the formatted checkpoint file is analyzed using the > AIMall > > >> programs. I use AimQB to write the .wfn file. > > >> > > >> The resulting total energies as given by AIMall are ~318 kcal/mol > greater > > >> than the G09 EUPM2 final energies. If I neglect the CP correction in > G09 > > >> calculation, the AIM calculated total energies are only ~0.01 kcal/mol > > >> greater than the (more accurate) G09 energies. AIM energies are taken > from > > >> the .sumviz file, no modifications. > > >> > > >> Optimizing the geometry to include CP correction does not solve the > issue, > > >> and neither does improving the basis set. The virial ratio is 2.00173 > for > > >> single point and 2.000978 for optimized (no CP) and 2.001699 (with CP) > > >> > > >> Is there a known issue with AIMall calculations on G09/Counterpoise > > >> output? Is it possible that G09 writes the (formatted)checkpoint file > in a > > >> different way when it applies CP correction, and thus the aimQB > program is > > >> misprinting the .wfn file? Finally, is it even necessary to use the > BSSE > > >> corrected .fchk file for the AIM calculation since the final > wavefunction > > >> should be essentially the same, since CP correction on a SP > calculation just > > >> yields an energy correction factor and does not change the dimer > electron > > >> density topology (?). > > >> > > >> Any hints or literature direction would be immensely appreciated. > > >> > > >> > > >> Sincerely, > > >> > > >> > > >> Laura Albrecht > > >> Dalhousie University, > > >> Halifax, NS, Canada>> > > >> > > >> > > > > > > > --bcaec51f9061f534c104af0d62c7 > > Content-Type: text/html; charset=ISO-8859-1 > > Content-Transfer-Encoding: quoted-printable > > > >
Also you need to change the file.fchk to AIM wave function file .wfx > d= > > uring AIMALL calculation and then start the calculation. Please look at > the= > > "help" in AIMALL.
> >
=A0
> >
Sujit

> >
On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar > Mon= > > dal < ">sujitha= > > rvard:gmail.com> wrote:
> >
0.8ex= > > ; PADDING-LEFT: 1ex" class=3D"gmail_quote"> > >
Hi Laura
> >
=A0=A0I am also using the AIMALL programme,=A0i never try to use the > f= > > ile=A0path .wfn=A0but=A0I always try to use .fchk for AIMALL calculation. > Y= > > ou can change=A0file path using G09 file.chk(check point file)=A0to file > .f= > > chk=A0and=A0can=A0try AIMALL for calculation.
> >
> >
=A0
> >
Sujit
 > >
> >
> >
> >
=A0
> >
=A0
> >
=A0
> >
On Tue, Oct 11, 2011 at 3:13 PM, Laura > Albrecht = > > lauraalbrecht/./dal.ca > > an dir=3D"ltr">< target=3D"_bl= > > ank">owner-chemistry:ccl.net> wrote:
> > > >
0.8ex= > > ; PADDING-LEFT: 1ex" class=3D"gmail_quote">
Sent to CCL by: > "Laura = > > =A0Albrecht" [lauraalbrecht.. target=3D"_bla= > > nk">dal.ca]
> > Hello CCL subscribers.


I am attempting calculation of water > dime= > > rs at MP2/aug-cc-pVTZ level theory corrected for BSSE with the Boys and > Ber= > > nardi counterpoise approach (implemented with the counterpoise=3D2 option > i= > > n G09 vs A.02). After a single point calculation the formatted checkpoint > f= > > ile is analyzed using the AIMall programs. I use AimQB to write the .wfn > fi= > > le.
> >
The resulting total energies as given by AIMall are ~318 kcal/mol > great= > > er than the G09 EUPM2 final energies. If I neglect the CP correction in > G09= > > calculation, the AIM calculated total energies are only ~0.01 kcal/mol > gre= > > ater than the (more accurate) G09 energies. AIM energies are taken from > the= > > .sumviz file, no modifications.
> >
Optimizing the geometry to include CP correction does not solve the > iss= > > ue, and neither does improving the basis set. The virial ratio is 2.00173 > f= > > or single point and 2.000978 for optimized (no CP) and 2.001699 (with > CP) > r> > >
Is there a known issue with AIMall calculations on G09/Counterpoise > out= > > put? Is it possible that G09 writes the (formatted)checkpoint file in a > dif= > > ferent way when it applies CP correction, and thus the aimQB program is > mis= > > printing the .wfn file? Finally, is it even necessary to use the BSSE > corre= > > cted .fchk file for the AIM calculation since the final wavefunction > should= > > be essentially the same, since CP correction on a SP calculation just > yiel= > > ds an energy correction factor and does not change the dimer electron > densi= > > ty topology (?).
> >
Any hints or literature direction would be immensely > appreciated.
> r>
Sincerely,


Laura Albrecht
Dalhousie > University,
Hali= > > fax, NS, Canada



-=3D This is automatically added to each > mes= > > sage by the mailing script =3D-look= > > up the X-Original-From: line in the mail header.

E-mail to > subscrib= > > ers: target=3D"_blank">CHEMISTRY:ccl.n= > > et or use:
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E-= > > mail to administrators: target= > > =3D"_blank">CHEMISTRY-REQUEST:ccl.net or use
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Su= > > bscribe/Unsubscribe:
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> >
Before posting, check wait time at: tar= > > get=3D"_blank">http://www.ccl.net

Job: http://www.ccl= > > .net/jobs" target=3D"_blank">http://www.ccl.net/jobs
Conferences: > > href=3D"http://server.ccl.net/chemistry/announcements/conferences/" > target= > > =3D"_blank">http://server.ccl.net/chemistry/announcements/conferences/ > <= > > br> > >
Search Messages: http://www.ccl.net/chemistry/searchccl/inde= > > x.shtml" target=3D"_blank"> > http://www.ccl.net/chemistry/searchccl/index.sht= > > ml
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> >
RTFI: t= > > arget=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/ > > >



> > > > --bcaec51f9061f534c104af0d62c7--> > > --bcaec520f1bd73ba1d04af1dbefb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Laura
=A0=A0 you have asked a very valued question,=A0I never used BSSE corr= ected file for AIMALL. I have used for .fchk file for AIMALL calculation=A0= to figure the=A0some quantum mechanical parameter after SP calculation from= G-09.=A0I do not know whether AIMALL can do that also...I am not sure...bu= t I have used BSSE for G-09 to correct the final energy report from G-09. M= y AIMALL calculations are very specific to figure out a precise quantum mec= hanical parameter.=A0I did not include any BSSE correction for my AIMALL ca= lculations because=A0I depend on the energy values from G-09 out put.
=A0
Sujit
=A0
On Wed, Oct 12, 2011 at 10:35 AM, Laura Albrecht= lauraalbrecht!=3D!dal.ca &= lt;owner-chemistry _ ccl.net&g= t; wrote:

Sent to CCL by: "Laura = =A0Albrecht" [lauraalbrecht,dal.ca]
Hi Sujit,

Thanks for the reply.

Sorry, I meant to type wfx no= t wfn in the previous email:
I use the AIMQB program (part of AIMstudio)= to open/run my files. So I give it a file.fchk (which is written from the = file.chk using the formchk command in G09) and then it writes a file.wfx an= d does the analysis.


> From what I understand about CP method for BSSE, it shouldn= 9;t change the final electron distribution, it just does extra calculations= to find out what the BSSE is and correct for it in the final energy report= . The EUMP2 values reflect this, but the AIM energies are very different fo= r CP and non-CP corrected systems.


When you run your AIM calculations do you include any BSSE correcti= on?
I have checked the AIM help information, but there is no mention of = BSSE/CP/or ghost atoms and AIM.


/Laura



> "= ;Sujit Kumar Mondal sujitharvard()gmail.com" =A0wrote:
>
> Sent to CCL by: Sujit Kumar Mondal [sujitharvard a gmail.com]
> --bcaec51f9061f= 534c104af0d62c7
> Content-Type: text/plain; charset=3DISO-8859-1
&= gt;
> Also you need to change the file.fchk to AIM wave function file .wfx d= uring
> AIMALL calculation and then start the calculation. Please loo= k at the "help"
> in AIMALL.
>
> Sujit
><= br> > On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar Mondal
> <sujith= arvard:gmail.com>wro= te:
>
> > Hi Laura
> > =A0 I am also using the AIMA= LL programme, i never try to use the file path
> > .wfn but I always try to use .fchk for AIMALL calculation. You ca= n
> > change file path using G09 file.chk(check point file) to fil= e
> > .fchk and can try AIMALL for calculation.
> >
> > Sujit
> >
> >
> >
> > On Tue,= Oct 11, 2011 at 3:13 PM, Laura Albrecht lauraalbrecht/./dal.ca <
> > owner-chemistry:ccl.net> wrote:
> >
> >>
> >> Sent to CCL by: "Laura =A0= Albrecht" [lauraalbrecht..dal.ca]
> >> Hello CCL subscribers.
> >>
&g= t; >>
> >> I am attempting calculation of water dimers at MP2/aug-cc-pVT= Z level
> >> theory corrected for BSSE with the Boys and Bernar= di counterpoise approach
> >> (implemented with the counterpois= e=3D2 option in G09 vs A.02). After a single
> >> point calculation the formatted checkpoint file is analyzed u= sing the AIMall
> >> programs. I use AimQB to write the .wfn fi= le.
> >>
> >> The resulting total energies as given= by AIMall are ~318 kcal/mol greater
> >> than the G09 EUPM2 final energies. If I neglect the CP correc= tion in G09
> >> calculation, the AIM calculated total energies= are only ~0.01 kcal/mol
> >> greater than the (more accurate) = G09 energies. AIM energies are taken from
> >> the .sumviz file, no modifications.
> >>
> = >> Optimizing the geometry to include CP correction does not solve th= e issue,
> >> and neither does improving the basis set. The vir= ial ratio is 2.00173 for
> >> single point and 2.000978 for optimized (no CP) and 2.001699 = (with CP)
> >>
> >> Is there a known issue with AIM= all calculations on G09/Counterpoise
> >> output? Is it possibl= e that G09 writes the (formatted)checkpoint file in a
> >> different way when it applies CP correction, and thus the aim= QB program is
> >> misprinting the .wfn file? Finally, is it ev= en necessary to use the BSSE
> >> corrected .fchk file for the = AIM calculation since the final wavefunction
> >> should be essentially the same, since CP correction on a SP c= alculation just
> >> yields an energy correction factor and doe= s not change the dimer electron
> >> density topology (?).
> >>
> >> Any hints or literature direction would be i= mmensely appreciated.
> >>
> >>
> >> Si= ncerely,
> >>
> >>
> >> Laura Albrecht<= br> > >> Dalhousie University,
> >> Halifax, NS, Canada>= ;>
> >>
> >>
> >
>
> --bcae= c51f9061f534c104af0d62c7
> Content-Type: text/html; charset=3DISO-885= 9-1
> Content-Transfer-Encoding: quoted-printable
>
> <div>= ;Also you need to change the file.fchk to AIM wave function file .wfx d=3D<= br>> uring AIMALL calculation and then start the calculation. Please loo= k at the=3D
> =A0&quot;help&quot; in AIMALL.</div>
> <div>= =3DA0</div>
> <div>Sujit<br><br></div><= br>> <div class=3D3D"gmail_quote">On Tue, Oct 11, 2011 a= t 5:09 PM, Sujit Kumar Mon=3D
> dal <span dir=3D3D"ltr">&lt;<a href=3D3D"m= ailto:sujitharvard:gmail.com">sujitha=3D
> rvard= :gmail.com</a>&am= p;gt;</span> wrote:<br>
> <blockquote style=3D3D"BORDER-LEFT: #ccc 1px solid; MARGIN: 0p= x 0px 0px 0.8ex=3D
> ; PADDING-LEFT: 1ex" class=3D3D"gmail_= quote">
> <div>Hi Laura</div>
> <div>= =3DA0=3DA0I am also using the AIMALL programme,=3DA0i never try to use the = f=3D
> ile=3DA0path .wfn=3DA0but=3DA0I always try to use .fchk for AIMALL cal= culation. Y=3D
> ou can change=3DA0file path using G09 file.chk(check= point file)=3DA0to file .f=3D
> chk=3DA0and=3DA0can=3DA0try AIMALL f= or calculation.<br>
> </div><font color=3D3D"#888888">
> <div= >=3DA0</div>
> <div>Sujit</div></font>
= > <div>
> <div></div>
> <div class=3D3D= "h5">
> <div>=3DA0</div>
> <div>=3DA0</div>
&= gt; <div>=3DA0</div>
> <div class=3D3D"gmail_quot= e">On Tue, Oct 11, 2011 at 3:13 PM, Laura Albrecht =3D
> laur= aalbrecht/./<a href=3D3D"http://dal.ca/" target=3D3D"_blank">dal.ca</a> <sp=3D
> an dir=3D3D"ltr">&lt;<a href=3D3D"mailto:owner-chemistry:ccl.net" target=3D3D"_bl=3D
> ank= ">owner-chemistry:ccl= .net</a>&gt;</span> wrote:<br>
>
> <blockquote style=3D3D"BORDER-LEFT: #ccc 1px solid; MA= RGIN: 0px 0px 0px 0.8ex=3D
> ; PADDING-LEFT: 1ex" class=3D3D&quo= t;gmail_quote"><br>Sent to CCL by: &quot;Laura =3D
>= ; =3DA0Albrecht&quot; [lauraalbrecht..<a href=3D3D"http://dal.ca/" target=3D3D"= _bla=3D
> nk">dal.ca<= ;/a>]<br>
> Hello CCL subscribers.<br><br><br= >I am attempting calculation of water dime=3D
> rs at MP2/aug-cc-p= VTZ level theory corrected for BSSE with the Boys and Ber=3D
> nardi counterpoise approach (implemented with the counterpoise=3D3D2 o= ption i=3D
> n G09 vs A.02). After a single point calculation the for= matted checkpoint f=3D
> ile is analyzed using the AIMall programs. I= use AimQB to write the .wfn fi=3D
> le.<br>
> <br>The resulting total energies as given = by AIMall are ~318 kcal/mol great=3D
> er than the G09 EUPM2 final en= ergies. If I neglect the CP correction in G09=3D
> =A0calculation, th= e AIM calculated total energies are only ~0.01 kcal/mol gre=3D
> ater than the (more accurate) G09 energies. AIM energies are taken fro= m the=3D
> =A0.sumviz file, no modifications.<br>
> <b= r>Optimizing the geometry to include CP correction does not solve the is= s=3D
> ue, and neither does improving the basis set. The virial ratio is 2.00= 173 f=3D
> or single point and 2.000978 for optimized (no CP) and 2.0= 01699 (with CP)<b=3D
> r>
> <br>Is there a known is= sue with AIMall calculations on G09/Counterpoise out=3D
> put? Is it possible that G09 writes the (formatted)checkpoint file in = a dif=3D
> ferent way when it applies CP correction, and thus the aim= QB program is mis=3D
> printing the .wfn file? Finally, is it even ne= cessary to use the BSSE corre=3D
> cted .fchk file for the AIM calculation since the final wavefunction s= hould=3D
> =A0be essentially the same, since CP correction on a SP ca= lculation just yiel=3D
> ds an energy correction factor and does not = change the dimer electron densi=3D
> ty topology (?).<br>
> <br>Any hints or literature d= irection would be immensely appreciated.<br><b=3D
> r><= ;br>Sincerely,<br><br><br>Laura Albrecht<br>Dalh= ousie University,<br>Hali=3D
> fax, NS, Canada<br><br><br><br>-=3D3D This is = automatically added to each mes=3D
> sage by the mailing script =3D3D= -<br<br=3D<br>look=3D
> =A0up the X-Original-From: line i= n the mail header.<br><br>E-mail to subscrib=3D
> ers: <a href=3D3D"mailto:CHEMISTR= Y:ccl.net" targe= t=3D3D"_blank">CHEMISTRY:ccl.n=3D
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> =3DA0 =3DA0 =3DA0<a href=3D3D"http://www.ccl.net/cgi-bin/cc= l/send_ccl_message" targ=3D
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>= ; --bcaec51f9061f534c104af0d62c7--
>
>



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