From owner-chemistry@ccl.net Mon Jul 9 15:19:00 2012 From: "Godwin Amo-Kwao amokwao*|*gmail.com" To: CCL Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Message-Id: <-47188-120709115544-6774-qJrEoFBxocpog82paPG/BQ:-:server.ccl.net> X-Original-From: Godwin Amo-Kwao Content-Type: multipart/alternative; boundary=f46d040838d30d956104c467a5f9 Date: Mon, 9 Jul 2012 09:54:56 -0600 MIME-Version: 1.0 Sent to CCL by: Godwin Amo-Kwao [amokwao#,#gmail.com] --f46d040838d30d956104c467a5f9 Content-Type: text/plain; charset=ISO-8859-1 Thank you for the response to my question input on getting the mp2 electron densities from a single point calculation. I tried the density=current but it did not work as I wanted. For our research I need to generate a cube file for the electron densities > from a calculation. This I am able to do easily for an optimization calculation from the check point file. However there are instances where I need to change the position of an atom in a molecule and perform a single point mp2 calculation on the system. This is when I run into problems. This is the command I use to get the electron density cube file amokwao/grid> cubegen 0 density=mp2 coinf.fchk coinf.cube -1 > > -2 0.0 0.0 -2 .6459 > > 1 0.00052918 0.0 0.0 > > 1 0.0 0.00052918 0.0 > > 10000 0.0 0.0 0.00052918 > > And this is the error generated. > Could not find Total MP2 Density on formatted checkpoint file. > > Error termination via Lnk1e at +Fri Jul 6 +10:11:29 2012. > > Segmentation fault > > > This is my original input file > # sp mp2/6-311++G** geom=allcheck density=current pop=full IOp( +6/8=3) I also tried what you suggested; > %chk=coinf.chk > # geom=allcheck mp2/6-311++G** Any further suggestions will be appreciated. Thank you. Godwin Amo-Kwao Center of Advanced Research Computing University of New Mexico "It is not the critic who counts; not the man who points out how the strong man stumbles, or where the doer of deeds could have done them better. The credit belongs to the man who is actually in the arena, whose face is marred by dust and sweat and blood; who strives valiantly; who errs, who comes short again and again, because there is no effort without error and shortcoming; but who does actually strive to do the deeds; who knows great enthusiasms, the great devotions; who spends himself in a worthy cause; who at the best knows in the end the triumph of high achievement, and who at the worst, if he fails, at least fails while daring greatly, so that his place shall never be with those cold and timid souls who neither know victory nor defeat." -Theodore Roosevelt On Thu, Jul 5, 2012 at 3:04 PM, cina foroutan canyslopus|yahoo.co.uk < owner-chemistry(_)ccl.net> wrote: > Hi, > > If you want to generate electron density of post-HF methods you must > include density=current keyword too. > > Good luck, > Cina > =========================================================== > Cina Foroutan-Nejad, Ph.D. > http://independent.academia.edu/CinaForoutanNejad > > ------------------------------ > *From:* Godwin Amo-Kwao amokwao * unm.edu > *To:* "Foroutan-Nejad, Cina " > *Sent:* Thursday, 5 July 2012, 20:04 > *Subject:* 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 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.**look > up the X-Original-From: line in the mail header. > > E-mail to subscribers: CHEMISTRY*ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use> > **> > > > > --f46d040838d30d956104c467a5f9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Th= ank you for the response to my question input on getting the mp2 electron d= ensities from a single point calculation. I tried the density=3Dcurrent but= it did not work as I wanted.=A0

For our= research I need to generate a cube file for the=A0electron=A0densities fro= m a calculation. This I am able to do easily for an optimization calculatio= n from the check point file. However there are instances where I need to=A0= change=A0the position of an atom in a=A0molecule=A0and perform a=A0single= =A0point mp2 calculation on the system. This is when I run into problems.

This is the command I use to get th= e electron density cube file

amokwao/grid> c= ubegen 0 density=3Dmp2 coinf.fchk coinf.cube=A0-1
=A0=A0-2=A0=A0 = =A0 =A0 =A0 =A0 =A00.0 =A0 =A0 =A0 =A0 0.0 =A0 =A0 =A0 =A0=A0-2=A0.6459
=A0 =A01 =A0 =A0 =A0 =A0 =A0 0.00052918 =A0 =A0 =A0 =A0 0.= 0 =A0 =A0 =A0 =A0 0.0
=A0 =A01 =A0 =A0 =A0 =A0 =A0 =A00.0 =A0 =A0 =A0 =A0 0.0005= 2918 =A0 =A0 =A0 =A00.0
=A0 =A010000 =A0 =A0 =A0 =A0 0.0 =A0 =A0 =A0 =A0 0.0 =A0 = =A0 =A0 =A0 0.00052918

=
And this is the error generated.
=A0
=A0Could not find =A0 Total MP2 Density on formatted checkpoint file.
=A0Error termination via Lnk1e at=A0+Fri Jul =A06=A0+1= 0:11:29 2012.
Segmentation fault



This is my original input f= ile
# sp mp2/6-311++G** geom=3Dallcheck density=3Dcurrent pop=3Dfull =A0IOp(=A0+6/8=3D3)

I also tried what you suggested;=A0
%chk=3Dcoinf.chk
# geom=3Dallcheck mp2/6-311++G**

Any further suggestions will be appreciated. Thank you.


Godwin Amo-Kwao
Center of Advanced=A0Research=A0Computing
University = of New Mexico
=A0
"It is not the critic who counts; not the man who points out how the = strong man stumbles, or where the doer of deeds could have done them better= . The credit belongs to the man who is actually in the arena, whose face is= marred by dust and sweat and blood; who strives valiantly; who errs, who c= omes short again and again, because there is no effort without error and sh= ortcoming; but who does actually strive to do the deeds; who knows great en= thusiasms, the great devotions; who spends himself in a worthy cause; who a= t the best knows in the end the triumph of high achievement, and who at the= worst, if he fails, at least fails while daring greatly, so that his place= shall never be with those cold and timid souls who neither know victory no= r defeat." -Theodore Roosevelt



On Thu, Jul 5, 2012 at 3:04 PM, cina for= outan canyslopus|yahoo.co.uk <o= wner-chemistry(_)ccl.net> wrote:
Hi,
<= br>
If you want to generate electron density of p= ost-HF methods you must include density=3Dcurrent keyword too.
=

Good luck,
Ci= na
=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 Forouta= n-Nejad, Ph.D.

From: Godwin Amo-Kwao amok= wao * unm.edu <owner-chemistry*ccl.net>
To: "Forouta= n-Nejad, Cina " <canyslopus*yahoo.co.uk>
Sent: Thursday, 5 July 2012= , 20:04
Subject: CCL:G: = single point mp2 electron density request in Gaussian 03


Sent to CCL by: "Godwin=A0 Amo-Kwao" [= amokwao(!)unm.edu]
Hi,<= br>I am trying to generate the electron density cube file from a single poi= nt
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 erro= r
"Could not find=A0 Total MP2 Density on formatted checkpoint file. Error termination via Lnk1e at Thu Jul=A0 5 09:52:59 2012.
Segmentatio= n 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.



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