From owner-chemistry@ccl.net Sun May 12 17:05:01 2013
From: "El-sayed Rashad Khattab sayedkhatab2010]*[yahoo.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Hirshfeld gaussian 09 output
Message-Id: <-48674-130512170025-389-8u7wwAD5DAkaqMmeXtamnw!A!server.ccl.net>
X-Original-From: "El-sayed Rashad Khattab" <sayedkhatab2010 a yahoo.com>
Date: Sun, 12 May 2013 17:00:24 -0400
Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010|yahoo.com]
Dear All
I was trying to calculate Fukui Function to some organic molecule using B3LYP
implemented in G09 but i got negative values for Fukiu Function i wase using
MPA , when i searched in papers in my area i found that i should use HPA i
use the keyword pop=hirshfeld , but when i got the output file i cant
understand the output for HPA section .
for example
i made single point calculation for benzene and i use the keyword
pop=hirshfeld
and i got this output
Hirshfeld populations (CA, CB, DipXYZ):
1 2 3 4 5
1 C 3.021937 3.021937 0.109570 -0.319226 -0.000135
2 C 3.021934 3.021934 0.331221 -0.064726 -0.000239
3 C 3.021934 3.021934 0.221729 0.254469 -0.000107
4 C 3.021937 3.021937 -0.109570 0.319226 0.000136
5 C 3.021934 3.021934 -0.331221 0.064726 0.000239
6 C 3.021934 3.021934 -0.221729 -0.254469 0.000106
7 H 0.478062 0.478062 0.389137 -1.133646 -0.000482
8 H 0.478064 0.478064 1.176325 -0.229812 -0.000850
9 H 0.478064 0.478064 0.787198 0.903829 -0.000367
10 H 0.478062 0.478062 -0.389137 1.133646 0.000485
11 H 0.478064 0.478064 -1.176325 0.229812 0.000848
12 H 0.478064 0.478064 -0.787198 -0.903829 0.000365
Tot 20.999989 20.999989 0.000000 0.000000 0.000000
My question is how can get the population on each atom from this data ??????
I will appreciate any answer form you.
Regards,
El-sayed Khatab
Computational chemistry unit,
Faculty of science, Menoufiya university.
From owner-chemistry@ccl.net Sun May 12 17:40:01 2013
From: "RAMY EHAB romio.1001!^!yahoo.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian09 problem
Message-Id: <-48675-130512135510-23404-Shx9bntbhqPTdUCEgjUKdg^server.ccl.net>
X-Original-From: RAMY EHAB <romio.1001]![yahoo.com>
Content-Type: multipart/alternative; boundary="-1615118150-1958700228-1368381305=:85063"
Date: Sun, 12 May 2013 10:55:05 -0700 (PDT)
MIME-Version: 1.0
Sent to CCL by: RAMY EHAB [romio.1001*yahoo.com]
---1615118150-1958700228-1368381305=:85063
Content-Type: text/plain; charset=us-ascii
I bought a workstation Dell computer T7400 precious with 2 processors quad core 2 * 12 mb cache memory and Ram 32 GB , and VGA card Nvidia Geforce up to 2 MB .
and when i worked on gaussian09 i had 2 problems :
1- The work station computer should have 8 cores , and when i wrote #nproc=8 it gave me an error !! ,, but when i modified it to #nproc=4 , it worked ! why it didn't work in first case although it already have 2 processors quad core ?
2- when i wrote #mem=4 GB it didn't work , but when i wrote #mem=1 GB , it worked ! ,, why it didn't work in first case although ram=32 GB ?
Ramy ehab - Romio.1001[#]yahoo.com
---1615118150-1958700228-1368381305=:85063
Content-Type: text/html; charset=us-ascii
<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I bought a workstation Dell computer T7400 precious with 2 processors quad core 2 * 12 mb cache memory and Ram 32 GB , and VGA card Nvidia Geforce up to 2 MB .<br>and when i worked on gaussian09 i had 2 problems :<br><br>1- The work station computer should have 8 cores , and when i wrote #nproc=8 it gave me an error !! ,, but when i modified it to #nproc=4 , it worked ! why it didn't work in first case although it already have 2 processors quad core ?<br><br>2- when i wrote #mem=4 GB it didn't work , but when i wrote #mem=1 GB , it worked ! ,, why it didn't work in first case although ram=32 GB ?<br><br>Ramy ehab - Romio.1001[#]yahoo.com</td></tr></table>
---1615118150-1958700228-1368381305=:85063--
From owner-chemistry@ccl.net Sun May 12 18:52:00 2013
From: "John Keller jwkeller a alaska.edu" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian09 problem
Message-Id: <-48676-130512185025-28708-9sDBf4KiJxejLsXjyV8+gA!^!server.ccl.net>
X-Original-From: John Keller <jwkeller|alaska.edu>
Content-Type: multipart/alternative; boundary=047d7b15a4177d2fff04dc8d3965
Date: Sun, 12 May 2013 14:50:19 -0800
MIME-Version: 1.0
Sent to CCL by: John Keller [jwkeller_+_alaska.edu]
--047d7b15a4177d2fff04dc8d3965
Content-Type: text/plain; charset=ISO-8859-1
Hi RAMY,
Are you using the 32-bit version of Gaussian 09W? It is limited to 4
processors, and 2 GB memory. See the Gaussian website for specifications of
the different version of G 09.
John Keller
On Sun, May 12, 2013 at 9:55 AM, RAMY EHAB romio.1001!^!yahoo.com <
owner-chemistry]*[ccl.net> wrote:
> I bought a workstation Dell computer T7400 precious with 2 processors quad
> core 2 * 12 mb cache memory and Ram 32 GB , and VGA card Nvidia Geforce up
> to 2 MB .
> and when i worked on gaussian09 i had 2 problems :
>
> 1- The work station computer should have 8 cores , and when i wrote
> #nproc=8 it gave me an error !! ,, but when i modified it to #nproc=4 , it
> worked ! why it didn't work in first case although it already have 2
> processors quad core ?
>
> 2- when i wrote #mem=4 GB it didn't work , but when i wrote #mem=1 GB , it
> worked ! ,, why it didn't work in first case although ram=32 GB ?
>
> Ramy ehab - Romio.1001\a/yahoo.com
--047d7b15a4177d2fff04dc8d3965
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr"><div><div>Hi RAMY,<br></div>Are you using the 32-bit versi=
on of Gaussian 09W?=A0 It is limited to 4 processors, and 2 GB memory. See =
the Gaussian website for specifications of the different version of G 09.<b=
r>
</div>John Keller<br><br></div><div class=3D"gmail_extra"><br><br><div clas=
s=3D"gmail_quote">On Sun, May 12, 2013 at 9:55 AM, RAMY EHAB romio.1001!^!<=
a href=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr"><<a href=3D"=
mailto:owner-chemistry]*[ccl.net" target=3D"_blank">owner-chemistry]*[ccl.net</=
a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><table border=3D"0" cellpadding=3D"0" cellsp=
acing=3D"0"><tbody><tr><td style=3D"font:inherit" valign=3D"top">I bought a=
workstation Dell computer T7400 precious with 2 processors quad core 2 * 1=
2 mb cache memory and Ram 32 GB , and VGA card Nvidia Geforce up to 2 MB .<=
br>
and when i worked on gaussian09 i had 2 problems :<br><br>1- The work stati=
on computer should have 8 cores , and when i wrote #nproc=3D8 it gave me an=
error !! ,, but when i modified it to #nproc=3D4 , it worked ! why it didn=
't work in first case although it already have 2 processors quad core ?=
<br>
<br>2- when i wrote #mem=3D4 GB it didn't work , but when i wrote #mem=
=3D1 GB , it worked ! ,, why it didn't work in first case although ram=
=3D32 GB ?<br><br>Ramy ehab - Romio.1001\a/<a href=3D"http://yahoo.com" tar=
get=3D"_blank">yahoo.com</a></td>
</tr></tbody></table></blockquote></div><br></div>
--047d7b15a4177d2fff04dc8d3965--
From owner-chemistry@ccl.net Sun May 12 20:08:01 2013
From: "Johannes Hachmann jh||chemistry.harvard.edu" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: Hirshfeld gaussian 09 output
Message-Id: <-48677-130512200659-30950-+Ez6V/itBiRNG+p2KmwIHg**server.ccl.net>
X-Original-From: "Johannes Hachmann" <jh%%chemistry.harvard.edu>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
charset="us-ascii"
Date: Sun, 12 May 2013 20:06:50 -0400
MIME-Version: 1.0
Sent to CCL by: "Johannes Hachmann" [jh*o*chemistry.harvard.edu]
Hi El-sayed,
The 1st column is the alpha population on each atom, the 2nd column is the
beta population, and the others are Cartesian dipole moment components. So
you just have to add column 1 and 2 to get the atomic population.
Best
Johannes
-----------------------------------------------
Dr. Johannes Hachmann
Research Associate
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St
Cambridge, MA 02138
-----------------------------------------------
> -----Original Message-----
> From: owner-chemistry+jh==chemistry.harvard.edu**ccl.net [mailto:owner-
> chemistry+jh==chemistry.harvard.edu**ccl.net] On Behalf Of El-sayed Rashad
> Khattab sayedkhatab2010]*[yahoo.com
> Sent: Sunday, 12 May, 2013 17:00
> To: Hachmann, Johannes
> Subject: CCL: Hirshfeld gaussian 09 output
>
>
> Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010|yahoo.com] Dear
> All I was trying to calculate Fukui Function to some organic molecule
using
> B3LYP implemented in G09 but i got negative values for Fukiu Function i
wase
> using MPA , when i searched in papers in my area i found that i should use
HPA
> i use the keyword pop=hirshfeld , but when i got the output file i cant
> understand the output for HPA section .
> for example
> i made single point calculation for benzene and i use the keyword
pop=hirshfeld
> and i got this output
>
> Hirshfeld populations (CA, CB, DipXYZ):
> 1 2 3 4 5
> 1 C 3.021937 3.021937 0.109570 -0.319226 -0.000135
> 2 C 3.021934 3.021934 0.331221 -0.064726 -0.000239
> 3 C 3.021934 3.021934 0.221729 0.254469 -0.000107
> 4 C 3.021937 3.021937 -0.109570 0.319226 0.000136
> 5 C 3.021934 3.021934 -0.331221 0.064726 0.000239
> 6 C 3.021934 3.021934 -0.221729 -0.254469 0.000106
> 7 H 0.478062 0.478062 0.389137 -1.133646 -0.000482
> 8 H 0.478064 0.478064 1.176325 -0.229812 -0.000850
> 9 H 0.478064 0.478064 0.787198 0.903829 -0.000367
> 10 H 0.478062 0.478062 -0.389137 1.133646 0.000485
> 11 H 0.478064 0.478064 -1.176325 0.229812 0.000848
> 12 H 0.478064 0.478064 -0.787198 -0.903829 0.000365
> Tot 20.999989 20.999989 0.000000 0.000000 0.000000
> My question is how can get the population on each atom from this data
??????
>
> I will appreciate any answer form you.
> Regards,
> El-sayed Khatab
> Computational chemistry unit,
> Faculty of science, Menoufiya university.To
> recover the email address of the author of the message, please change the
> strange characters on the top line to the ** sign. You can also look up the
X-
> Original-From: line in the mail header.