CCL:G: single point mp2 electron density request in Gaussian 03

[Godwin Amo-Kwao <amokwao---gmail.com>]

 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 <owner-chemistry*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 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.

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