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.
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
>
<sujitharvard:gmail.com>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
>
> <div>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.</div>
>
<div>=A0</div>
>
<div>Sujit<br><br></div>
> <div
class=3D"gmail_quote">On Tue, Oct 11, 2011 at 5:09 PM, Sujit Kumar
Mon=
> dal <span dir=3D"ltr"><<a href=""
href="mailto:sujitharvard">sujitharvard:gmail.com">sujitha=
>
rvard:gmail.com</a>></span>
wrote:<br>
> <blockquote style=3D"BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px
0px 0.8ex=
> ; PADDING-LEFT: 1ex"
class=3D"gmail_quote">
> <div>Hi
Laura</div>
> <div>=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.<br>
> </div><font color=3D"#888888">
>
<div>=A0</div>
>
<div>Sujit</div></font>
> <div>
>
<div></div>
> <div class=3D"h5">
> <div>=A0</div>
> <div>=A0</div>
>
<div>=A0</div>
> <div class=3D"gmail_quote">On
Tue, Oct 11, 2011 at 3:13 PM, Laura Albrecht =
> lauraalbrecht/./<a
href="" href="http://dal.ca/" target="_blank">http://dal.ca/"
target=3D"_blank">dal.ca</a> <sp=
> an dir=3D"ltr"><<a href=""
href="mailto:owner-chemistry">owner-chemistry:ccl.net"
target=3D"_bl=
> ank">owner-chemistry:ccl.net</a>></span> wrote:<br>
>
> <blockquote style=3D"BORDER-LEFT: #ccc 1px solid; MARGIN:
0px 0px 0px 0.8ex=
> ; PADDING-LEFT: 1ex"
class=3D"gmail_quote"><br>Sent to CCL by: "Laura
=
> =A0Albrecht" [lauraalbrecht..<a href=""
href="http://dal.ca/" target="_blank">http://dal.ca/"
target=3D"_bla=
> nk">dal.ca</a>]<br>
> Hello CCL
subscribers.<br><br><br>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.<br>
> <br>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.<br>
>
<br>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)<b=
> r>
> <br>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 (?).<br>
> <br>Any hints or literature
direction would be immensely appreciated.<br><b=
>
r><br>Sincerely,<br><br><br>Laura
Albrecht<br>Dalhousie University,<br>Hali=
> fax, NS, Canada<br><br><br><br>-=3D This is
automatically added to each mes=
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