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
>
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>
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



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