From owner-chemistry@ccl.net Sun May 12 17:05:01 2013 From: "El-sayed Rashad Khattab sayedkhatab2010]*[yahoo.com" 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" 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" To: CCL Subject: CCL:G: Gaussian09 problem Message-Id: <-48675-130512135510-23404-Shx9bntbhqPTdUCEgjUKdg^server.ccl.net> X-Original-From: RAMY EHAB 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
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-- From owner-chemistry@ccl.net Sun May 12 18:52:00 2013 From: "John Keller jwkeller a alaska.edu" To: CCL Subject: CCL:G: Gaussian09 problem Message-Id: <-48676-130512185025-28708-9sDBf4KiJxejLsXjyV8+gA!^!server.ccl.net> X-Original-From: John Keller 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
Hi RAMY,
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.
John Keller




--047d7b15a4177d2fff04dc8d3965-- From owner-chemistry@ccl.net Sun May 12 20:08:01 2013 From: "Johannes Hachmann jh||chemistry.harvard.edu" 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" 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.