From owner-chemistry@ccl.net Mon Jul 9 19:05:00 2012 From: "Close, David M. CLOSED^_^mail.etsu.edu" To: CCL Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Message-Id: <-47193-120709171734-2042-V0oBIhF+iESIL7QqOQWP2g{:}server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_1F341F08F02C5D4B85F99C578AC133990A816FDFetsumd1etsuedu_" Date: Mon, 9 Jul 2012 21:17:15 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]=[mail.etsu.edu] --_000_1F341F08F02C5D4B85F99C578AC133990A816FDFetsumd1etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I had trouble with this feature last year. Part of the problem is that Gau= ssian and GaussView use different keyword for this task. For the Gaussian = calculation I would use Density=3DMP2. I was interested in spin densities,= so in Gaussview I had to specify spin=3DMP2 in the cubegen file. Regards, Dave Close. > From: owner-chemistry+closed=3D=3Detsu.edu . ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu . ccl.net] On Behalf Of Godwin Amo-Kwao amokwao*|*gmail.= com Sent: Monday, July 09, 2012 11:55 AM To: Close, David M. Subject: CCL:G: single point mp2 electron density request in Gaussian 03 Thank you for the response to my question input on getting the mp2 electron= densities from a single point calculation. I tried the density=3Dcurrent b= ut 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 calcula= tion 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 mp= 2 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=3Dmp2 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=3Dallcheck density=3Dcurrent pop=3Dfull IOp( +6/8= =3D3) I also tried what you suggested; %chk=3Dcoinf.chk # geom=3Dallcheck 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 marre= d by dust and sweat and blood; who strives valiantly; who errs, who comes s= hort again and again, because there is no effort without error and shortcom= ing; but who does actually strive to do the deeds; who knows great enthusia= sms, 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 defe= at." -Theodore Roosevelt On Thu, Jul 5, 2012 at 3:04 PM, cina foroutan canyslopus|yahoo.co.uk > wrote: Hi, If you want to generate electron density of post-HF methods you must includ= e 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 > 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 f= ile 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. -=3D This is automatically added to each message by the mailing script =3D-=E-mail to subscribers: CHEMISTRY*ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml

I had trouble with this f= eature last year.  Part of the problem is that Gaussian and GaussView = use different keyword for this task.  For the Gaussian calculation I would use Density=3DMP2.  I was interested in spin densities, so in= Gaussview I had to specify spin=3DMP2 in the cubegen file.

Regards, Dave Close.=

 <= /p>

From: owner-ch= emistry+closed=3D=3Detsu.edu . ccl.net [mailto:owner-chemistry+closed= =3D=3Detsu.edu . ccl.net] On Behalf Of Godwin Amo-Kwao amokwao*|*gmail.com
Sent: Monday, July 09, 2012 11:55 AM
To: Close, David M.
Subject: CCL:G: single point mp2 electron density request in Gaussia= n 03

 

Thank yo= u for the response to my question input on getting the mp2 electron densiti= es from a single point calculation. I tried the density=3Dcurrent but it did not work as I wanted. 

=  

=

=  

=  

-1

-2   &nbs= p;        0.0         0.0   &n= bsp;     -2 .= 6459

=  

= And this is the error generated.

=  

+Fri Jul  6 +10:11= :29 2012.

=  

=  

= This is my original input file

= # sp mp2/6-311++G** geom=3Dallcheck density=3Dcurrent pop=3Dfull &n= bsp;IOp( = ;+6/8=3D3)

=  

= I also tried what you suggested; 

= %chk=3Dcoinf.chk
# geom=3Dallcheck 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; w= ho errs, who comes short again and again, because there is no effort withou= t 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 canysl= opus|yahoo.co.uk <owner-chemistry ~ ccl.net> wrote:

Hi,

 

If you want to generate electron density of post-HF= methods you must include density=3Dcurrent keyword too.<= /p>

 

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.

 

From: Godwin Amo-Kwao amokwao * unm.edu <owner-chemistr= y*ccl.net>
To: "Foroutan-Nejad, Cina " <canyslopus*yahoo.co.uk>
Sent: Thursday, 5 July 2012, 20:04
Subject: CCL:G: single point mp2 electron density request in Gaussia= n 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 f= ile
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.<= br> 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.


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