good morning. I'd l= ike to know if it's known when will a new GPU-accelerated version of= Gaussian will be released,since the forthcoming was advanced last au= gust .

Thank you very much for your answer

Cris

Dra.= Ramirez Cristina L.
Grupo de Dispositivos = Moleculares
Dpto. de Qu=EDmica; FCEyN.
Universidad Nacional de Mar del Plata
Dean Funes 3350. (B7602AYL)
Mar del Plata. ARGENTINA
T.E: #54 0223 4= 756167

---1727326819-2142122818-1341430018=:69418-- From owner-chemistry@ccl.net Thu Jul 5 16:23:01 2012 From: "Godwin Amo-Kwao amokwao * unm.edu" To: CCL Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Message-Id: <-47172-120705120432-1006-0rkgdVL2bdEhBNswpIQQag.@.server.ccl.net> X-Original-From: "Godwin Amo-Kwao" Date: Thu, 5 Jul 2012 12:04:30 -0400 Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)unm.edu] Hi, I am trying to generate the electron density cube file from a single point energy calculation using mp2 level of theory in Gaussian 03. However when I try to import the checkpoint file to generate the mp2 cube file it appears to re-optimize the geometry at the HF level and I get this error "Could not find Total MP2 Density on formatted checkpoint file. Error termination via Lnk1e at Thu Jul 5 09:52:59 2012. Segmentation fault" Is there a keyword I can use in the route section to ask Gaussian to print out the electron density when performing a SINGLE POINT calculation. To clarify when I use the opt keyword I get the electron density in the checkpoint file but I need it for a single point calculation. Thank you. From owner-chemistry@ccl.net Thu Jul 5 17:37:00 2012 From: "cina foroutan canyslopus|yahoo.co.uk" To: CCL Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Message-Id: <-47173-120705170412-6265-uC+My5p0mkFBfqLaE1BjrQ^server.ccl.net> X-Original-From: cina foroutan Content-Type: multipart/alternative; boundary="-1613889061-1479088052-1341522244=:82371" Date: Thu, 5 Jul 2012 22:04:04 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: cina foroutan [canyslopus(!)yahoo.co.uk] ---1613889061-1479088052-1341522244=:82371 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi,=0A=0AIf you want to generate electron density of post-HF methods you mu= st include density=3Dcurrent keyword too.=0A=0AGood luck,=0ACina=0A=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=0ACina Foroutan-Nejad, Ph.D.=0Ahttp://independent.aca= demia.edu/CinaForoutanNejad=0A=0A=0A=0A________________________________=0A = > From: Godwin Amo-Kwao amokwao * unm.edu =0ATo: "Fo= routan-Nejad, Cina " =0ASent: Thursday, 5 = July 2012, 20:04=0ASubject: CCL:G: single point mp2 electron density reques= t in Gaussian 03=0A =0A=0ASent to CCL by: "Godwin=A0 Amo-Kwao" [amokwao(!)u= nm.edu]=0AHi,=0AI am trying to generate the electron density cube file from= a single point =0Aenergy calculation using mp2 level of theory in Gaussian= 03.=0A=0AHowever when I try to import the checkpoint file to generate the = mp2 cube file =0Ait appears to re-optimize the geometry at the HF level and= I get this error=0A"Could not find=A0 Total MP2 Density on formatted chec= kpoint file.=0AError termination via Lnk1e at Thu Jul=A0 5 09:52:59 2012.= =0ASegmentation fault"=0A=0AIs there a keyword I can use in the route secti= on to ask Gaussian to print out =0Athe electron density when performing a S= INGLE POINT calculation. =0A=0ATo clarify when I use the opt keyword I get = the electron density in the =0Acheckpoint file but I need it for a single p= oint calculation. =0A=0AThank you.=0A=0A=0A=0A-=3D This is automatically ad= ded to each message by the mailing script =3D-=0ATo recover the email addre= ss of the author of the message, please change=0Athe strange characters on = the top line to the (a) sign. You can also=0Alook up the X-Original-From: lin= e in the mail header.=0A=0A= =0A=A0 =A0 =A0=0A=0AE-mail = to administrators: CHEMISTRY-REQUEST(a)ccl.net or use=0A=A0 =A0 =A0 http://ww= w.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A=0A=A0 = =A0 =A0=0A=0ABefore posting, c= heck wait time at: http://www.ccl.net=0A=0A=0A==0A= =0A=0A= =0A=0A=A0 =A0 =A0 htt= p://www.ccl.net/spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/aboutc= cl/instructions/ ---1613889061-1479088052-1341522244=:82371 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hi,

If you want to generate elec= tron density of post-HF methods you must include density=3Dcurrent keyword = too.

Good luck,

Cina

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Cina Foroutan-Nejad, Ph.D.

http= ://independent.academia.edu/CinaForoutanNejad

From: Godwin Amo-Kwao amokwao * unm.edu <owner-chemistry(a)ccl.net>
= To: "Foroutan-Nejad, Cina " <canyslopus(a)yahoo.co.uk&g= t;
Sent: Thursday, 5 = July 2012, 20:04
Subject:<= /b> CCL:G: single point mp2 electron density request in Gaussian 03

Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)unm.= edu]
Hi,
I am trying to generate the electron density cube file from = a single point
energy calculation using mp2 level of theory in Gaussian= 03.

However when I try to import the checkpoint file to generate th= e mp2 cube file
it appears to re-optimize the geometry at the HF level = and I get this error
"Could not find Total MP2 Density on formatt= ed checkpoint file.
Error termination via Lnk1e at Thu Jul 5 09:5= 2:59 2012.
Segmentation fault"

Is there a keyword I can use in the route section to ask Gaussian to print out
the electron density wh= en performing a SINGLE POINT calculation.

To clarify when I use the= opt keyword I get the electron density in the
checkpoint file but I ne= ed it for a single point calculation.

Thank you.

-= =3D This is automatically added to each message by the mailing script =3D-<= br= l= ook up the X-Original-From: line in the mail header.

E-mail to subsc= ribers: CHEMISTRY(a)ccl.net or use:
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---1613889061-1479088052-1341522244=:82371-- From owner-chemistry@ccl.net Thu Jul 5 18:12:00 2012 From: "Andrew Yeung andrew.yeung#,#chem.tamu.edu" To: CCL Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Message-Id: <-47174-120705165744-3922-sWg8F8a/77EqIElgG4L4Xw(-)server.ccl.net> X-Original-From: Andrew Yeung Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 05 Jul 2012 15:57:38 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung(a)chem.tamu.edu] You should not have the opt keyword. I think if you do, but you do not specify the method/basis set, it defaults to HF/3-21G. Either extract the cartesian coordinates from the last log file, or using the same (or a renamed) checkpoint file, use the geom=allcheck keyword to pull the geometry, charge and multiplicity, and title from the checkpoint file. Let's say you want to use MP2 and the 6-31G basis set. To get a single point energy, your route section should look like this: # geom=allcheck mp2 6-31G Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 On 2012-07-05 11:04 AM, Godwin Amo-Kwao amokwao * unm.edu wrote: > Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)unm.edu] > Hi, > I am trying to generate the electron density cube file from a single point > energy calculation using mp2 level of theory in Gaussian 03. > > However when I try to import the checkpoint file to generate the mp2 cube file > it appears to re-optimize the geometry at the HF level and I get this error > "Could not find Total MP2 Density on formatted checkpoint file. > Error termination via Lnk1e at Thu Jul 5 09:52:59 2012. > Segmentation fault" > > Is there a keyword I can use in the route section to ask Gaussian to print out > the electron density when performing a SINGLE POINT calculation. > > To clarify when I use the opt keyword I get the electron density in the > checkpoint file but I need it for a single point calculation. > > Thank you.> >