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.

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