From owner-chemistry@ccl.net Sat Oct 27 00:07:00 2007 From: "Shrinwantu Pal paul!=!jncasr.ac.in" To: CCL Subject: CCL:G: location of unpaired spins Message-Id: <-35498-071026090545-12243-t2dkCZuhhBM8+vzdYhEGuw*o*server.ccl.net> X-Original-From: "Shrinwantu Pal" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Fri, 26 Oct 2007 17:36:09 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Shrinwantu Pal" [paul!=!jncasr.ac.in] Dear Colleagues, Is it possible to calculate in gaussian03, for a particular molecule (having an unpaired electron) where this unpaired electron is most likely to be? or if, just like mulliken charges, or NBO charges can i get a distribution of the unpaired electron density? Paul From owner-chemistry@ccl.net Sat Oct 27 02:16:00 2007 From: "Simon Halstead joyjoyhappyjoy__yahoo.co.uk" To: CCL Subject: CCL: MD of systems with a net charge using Ewald Message-Id: <-35499-071026230900-23995-DnuH/nru16e1eQu9YEKBUw-.-server.ccl.net> X-Original-From: Simon Halstead Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 26 Oct 2007 19:08:47 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Simon Halstead [joyjoyhappyjoy#%#yahoo.co.uk] By the energy I mean the energy of the isolated ion. My system has a single ion solvated in N SPC/E water. I obtain the energy of the isolate ion from the potential energy of the system minus the potential energy of N water (calculated separately). It is this energy of a single isolated ion that shows strong system size dependence. --- "Konrad Hinsen hinsen+/-cnrs-orleans.fr" wrote: > > Sent to CCL by: "Konrad Hinsen" > [hinsen#cnrs-orleans.fr] > On Oct 26, 2007, at 5:28, Simon Halstead > joyjoyhappyjoy * yahoo.co.uk wrote: > > > I am running MD simulations on systems with either > a net +1 or -1 charge using Ewald summation > > and dl_poly. The Ewald summation should correct > for the net charge by adding a smeared charge > > over the cell. However, my results show a serious > system size dependence for the potential energy > > (from the coulomb term). > > Does anyone know of any way to correct the energy > results? > > Ewald summation does indeed add a neutralizing > background charge density, which makes the > electrostatic energy finite. However, the energy > depends on the system size. If you think that in > your > specific case the energy should not depend on system > size, then please tell us why. > -- > --------------------------------------------------------------------- > Konrad Hinsen > Centre de Biophysique Molculaire, CNRS Orlans > Synchrotron Soleil - Division Expriences > Saint Aubin - BP 48 > 91192 Gif sur Yvette Cedex, France > Tel. +33-1 69 35 97 15 > E-Mail: hinsen-.-cnrs-orleans.fr > --------------------------------------------------------------------- > > > > -= This is automatically added to each message by > the mailing script =- > 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.> > E-mail to administrators: CHEMISTRY-REQUEST]~[ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Sat Oct 27 06:24:01 2007 From: "akef afaneh akef_afnh[]yahoo.com" To: CCL Subject: CCL:G: G03 problem with readisotopes Message-Id: <-35500-071027062133-16001-zgh25tqwrZSEExbjTO2RLw-,-server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-517990290-1193480477=:5083" Date: Sat, 27 Oct 2007 03:21:17 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh(~)yahoo.com] --0-517990290-1193480477=:5083 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I think you should follow the following instructions: 1. A series of separate calculations can be combined into one input file by separating the various input sections with the Link1 command. The following example demonstrates how the energy of water can be calculated with two different theoretical methods (here HF/6-31G (d) and AM1): %mem=6000000 %chk=/scratch/test1.chk #P HF/6-31G(d) scf=tight test1 HF/6-31G(d) sp Water 0 1 O H 1 R H 1 R 2 A R=0.960 A=109.47 --Link1-- %mem=6000000 %chk=/scratch/test1.chk #P AM1 scf=tight geom=check test1 AM1 sp Water 0 1 Please observe that the geometry of the system is only given explicitly for the first of these calculations. The second job step (AM1 energy calculation) reads the geometry from the checkpoint file /scratch/test1.chk using the geom=check command. This will only work correctly if there are TWO BLANK LINES separating the two parts of this compound job. 2. The vibrational frequencies computed in the harmonic vibrational analysis by Gaussian do not only depend on the computed force constants, but also on the atomic masses. Substitution of, for example, one hydrogen by a deuterium atom therefore leads to dramatic changes in the calculated vibrational frequencies. As the Hessian is not affected by the changes in the masses, the same Hessian can be used for all isotopomers. In order to read the Hessian out of the checkpoint file and compute the vibrational frequency spectrum for different masses, the keywords freq=(ReadFC,ReadIsotopes) must be combined with additional information of the atomic masses of the system. Using hydrogen chloride H-Cl as an example, the calculated frequency for the H-Cl stretching vibration amounts to 3186.1 cm-1 at the HF/6-31G(d) level of theory and an equilibrium bond length of 126.62 pm. The vibrational frequency calculation for D-Cl can be executed efficiently provided that the checkpoint file already contains the Hessian matrix for H-Cl: #P HF/6-31G(d) freq=(Readfc,ReadIsotopes) geom=check guess=read HF/6-31G(d) freq D-Cl 0 1 298.15 1.0 1.0 34.96885 2 The additional input section after charge and multiplicity information contains a first line specifying the temperature (in K), the pressure (in atm), and a uniform scaling factor for all frequencies (normally 1.0). On subsequent lines the atomic masses are given in the input order, one mass per line. The atomic masses can either be entered accurately (as a real number) or as an integer closest to the true mass. Specifying the mass of deuterium using an integer (2) Gaussian will take the exact mass of the deuterium isotope (2.01410au) from an internally stored list of values. The vibrational frequency calculated for D-Cl at the HF/6-31G(d) level of theory using the same geometrical structure and Hessian as for H-Cl amounts to 2285.04 cm-1. 3. The error message that you have is: WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. Atom number 2, atomic number 1: [1] This means that the arrangement of the atoms is not the same in each series of separate calculations. In other words: arrange the atoms in your Z-matrix in the same order in both of the separate calculations. "Aleksandra Rudnitskaya aleksandra.rudnit001-x-umb.edu" wrote: Sent to CCL by: "Aleksandra Rudnitskaya" [aleksandra.rudnit001===umb.edu] Dear CCLers, I wanted to calculate opt and freq on water with different temperature and pressure. Input file looks following %Chk=h2o_t2 # opt freq=noraman rb3lyp/6-311++g(3df,3pd) Title 0 1 O H 1 B1 H 1 B2 2 A1 B1 0.960000 B2 0.960000 A1 109.471221 --Link1-- %chk=h2o_t2 # rb3lyp/6-311++g(3df,3pd) freq=(readfc,readisotopes) Geom=AllCheck 400.0 1.0 The error message is # rb3lyp/6-311++g(3df,3pd) freq=(readfc,readisotopes) Geom=AllCheck ------------------------------------------------------------------- 1/29=7,38=1,88=2/1; 2/40=1/2; 7/8=1,25=11/16; 99/5=2,8=2/99; ----- Title ----- Redundant internal coordinates taken from checkpoint file: h2o_t2.chk Charge = 0 Multiplicity = 1 O,0,-0.0165597067,0.,-0.0117094809 H,0,0.0205206193,0.,0.9485436833 H,0,0.9011357673,0.,-0.2968342024 Recover connectivity data from disk. WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. Atom number 2, atomic number 1: [1] ? Error termination via Lnk1e in /usr/apps/chemistry/gaussian/G03/nbo/g03/l101.exe at Tue Oct 23 18:37:35 2007. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 It seams G03( unix cluster) doesnt like temperature and pressure, while the same file was done on G98 (windows) . Any suggestions? how to fix it? Thanks in advance. Aleksandrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-517990290-1193480477=:5083 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
I think you should follow the following instructions:
1. A series of separate calculations can be combined into one input file by separating the various input sections with the Link1 command. The following example demonstrates how the energy of water can be calculated with two different theoretical methods (here HF/6-31G (d) and AM1):
%mem=6000000
%chk=/scratch/test1.chk
#P HF/6-31G(d) scf=tight
test1 HF/6-31G(d) sp Water 
0 1
O
H 1 R
H 1 R 2 A
 
R=0.960
A=109.47
 
 
--Link1--
%mem=6000000
%chk=/scratch/test1.chk
#P AM1 scf=tight geom=check
 
test1 AM1 sp Water
 
0 1


Please observe that the geometry of the system is only given explicitly for the first of these calculations. The second job step (AM1 energy calculation) reads the geometry from the checkpoint file /scratch/test1.chk using the geom=check command. This will only work correctly if there are TWO BLANK LINES separating the two parts of this compound job.
 
2. The vibrational frequencies computed in the harmonic vibrational analysis by Gaussian do not only depend on the computed force constants, but also on the atomic masses. Substitution of, for example, one hydrogen by a deuterium atom therefore leads to dramatic changes in the calculated vibrational frequencies. As the Hessian is not affected by the changes in the masses, the same Hessian can be used for all isotopomers. In order to read the Hessian out of the checkpoint file and compute the vibrational frequency spectrum for different masses, the keywords freq=(ReadFC,ReadIsotopes) must be combined with additional information of the atomic masses of the system. Using hydrogen chloride H-Cl as an example, the calculated frequency for the H-Cl stretching vibration amounts to 3186.1 cm-1 at the HF/6-31G(d) level of theory and an equilibrium bond length of 126.62 pm. The vibrational frequency calculation for D-Cl can be executed efficiently provided that the checkpoint file already contains the Hessian matrix for H-Cl:
#P HF/6-31G(d) freq=(Readfc,ReadIsotopes)
   geom=check guess=read
 
HF/6-31G(d) freq D-Cl
 
0 1
 
298.15 1.0 1.0
34.96885
2
 
 
The additional input section after charge and multiplicity information contains a first line specifying the temperature (in K), the pressure (in atm), and a uniform scaling factor for all frequencies (normally 1.0). On subsequent lines the atomic masses are given in the input order, one mass per line. The atomic masses can either be entered accurately (as a real number) or as an integer closest to the true mass. Specifying the mass of deuterium using an integer (2) Gaussian will take the exact mass of the deuterium isotope (2.01410au) from an internally stored list of values. The vibrational frequency calculated for D-Cl at the HF/6-31G(d) level of theory using the same geometrical structure and Hessian as for H-Cl amounts to 2285.04 cm-1.
 
  
3. The error message that you have is:
WANTED A FLOATING POINT NUMBER AS INPUT.
  FOUND A STRING AS INPUT.
 Atom number 2, atomic number 1: [1]
This means that the arrangement of the atoms is not the same in each series of separate calculations. In other words: arrange the atoms in your Z-matrix in the same order in both of the separate calculations.


"Aleksandra Rudnitskaya aleksandra.rudnit001-x-umb.edu" <owner-chemistry!A!ccl.net> wrote:

Sent to CCL by: "Aleksandra Rudnitskaya" [aleksandra.rudnit001===umb.edu]

Dear CCLers,

I wanted to calculate opt and freq on water with different temperature and pressure. Input file looks following

%Chk=h2o_t2
# opt freq=noraman rb3lyp/6-311++g(3df,3pd)

Title

0 1
O
H 1 B1
H 1 B2 2 A1

B1 0.960000
B2 0.960000
A1 109.471221


--Link1--
%chk=h2o_t2
# rb3lyp/6-311++g(3df,3pd) freq=(readfc,readisotopes) Geom=AllCheck

400.0 1.0

The error message is

# rb3lyp/6-311++g(3df,3pd) freq=(readfc,readisotopes) Geom=AllCheck
-------------------------------------------------------------------
1/29=7,38=1,88=2/1;
2/40=1/2;
7/8=1,25=11/16;
99/5=2,8=2/99;
-----
Title
-----
Redundant internal coordinates taken from checkpoint file:
h2o_t2.chk
Charge = 0 Multiplicity = 1
O,0,-0.0165597067,0.,-0.0117094809
H,0,0.0205206193,0.,0.9485436833
H,0,0.9011357673,0.,-0.2968342024
Recover connectivity data from disk.
WANTED A FLOATING POINT NUMBER AS INPUT.
FOUND A STRING AS INPUT.
Atom number 2, atomic number 1: [1]



?
Error termination via Lnk1e in /usr/apps/chemistry/gaussian/G03/nbo/g03/l101.exe at Tue
Oct 23 18:37:35 2007.
Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1

It seams G03( unix cluster) doesnt like temperature and pressure, while the same file was done on G98 (windows) . Any suggestions? how to fix it? Thanks in advance.

Aleksandra


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http://mail.yahoo.com --0-517990290-1193480477=:5083-- From owner-chemistry@ccl.net Sat Oct 27 09:01:00 2007 From: "VITORGE Pierre 094605 Pierre.VITORGE^cea.fr" To: CCL Subject: CCL: =?iso-8859-1?Q?RE=A0=3A_MD_of_systems_with_a_net_charge_using_Ewald?= Message-Id: <-35501-071027085826-28395-aBQdCsXLxfYbbUO7dtoXLQ]|[server.ccl.net> X-Original-From: "VITORGE Pierre 094605" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 27 Oct 2007 14:56:38 +0200 MIME-Version: 1.0 Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE#,#cea.fr] What are the values of N ? What is the size (number of atoms) of your ion(s) ? What is your MD program, or at least the force field you are using ? =20 Pierre Vitorge =20 Laboratoire de Speciation des Radionucleides et Molecules (LSRM) CEA Saclay DEN/DPC/SECR UMR 8587 et Laboratoire Analyse et Modelisation pour la Biologie et l'Environnement = (LAMBE) Universit=E9 d'Evry UMR 8587 (CEA - Universit=E9 d'Evry-Val d'Essone - = CNRS) http://www.vitorge.name =20 ________________________________ De: Simon Halstead joyjoyhappyjoy__yahoo.co.uk = [mailto:owner-chemistry[#]ccl.net] Date: sam. 27/10/2007 04:08 =C0: VITORGE Pierre 094605 Objet : CCL: MD of systems with a net charge using Ewald Sent to CCL by: Simon Halstead [joyjoyhappyjoy#%#yahoo.co.uk] By the energy I mean the energy of the isolated ion. My system has a single ion solvated in N SPC/E water. I obtain the energy of the isolate ion from the potential energy of the system minus the potential energy of N water (calculated separately). It is this energy of a single isolated ion that shows strong system size dependence. --- "Konrad Hinsen hinsen+/-cnrs-orleans.fr" wrote: > > Sent to CCL by: "Konrad Hinsen" > [hinsen#cnrs-orleans.fr] > On Oct 26, 2007, at 5:28, Simon Halstead > joyjoyhappyjoy * yahoo.co.uk wrote: > > > I am running MD simulations on systems with either > a net +1 or -1 charge using Ewald summation > > and dl_poly. The Ewald summation should correct > for the net charge by adding a smeared charge > > over the cell. However, my results show a serious > system size dependence for the potential energy > > (from the coulomb term). > > Does anyone know of any way to correct the energy > results? > > Ewald summation does indeed add a neutralizing > background charge density, which makes the > electrostatic energy finite. However, the energy > depends on the system size. If you think that in > your > specific case the energy should not depend on system > size, then please tell us why. > -- > --------------------------------------------------------------------- > Konrad Hinsen > Centre de Biophysique Molculaire, CNRS Orlans > Synchrotron Soleil - Division Expriences > Saint Aubin - BP 48 > 91192 Gif sur Yvette Cedex, France > Tel. +33-1 69 35 97 15 > E-Mail: hinsen-.-cnrs-orleans.fr > --------------------------------------------------------------------- > > > > -=3D This is automatically added to each message by > the mailing script =3D- > 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.> > E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net > Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com =20 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml= =20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sat Oct 27 09:46:00 2007 From: "Simon Halstead joyjoyhappyjoy{=}yahoo.co.uk" To: CCL Subject: CCL: RE : MD of systems with a net charge using Ewald Message-Id: <-35502-071027092146-5773-jShlJeYtnjKXGtLCg6zBpQ(a)server.ccl.net> X-Original-From: Simon Halstead Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 27 Oct 2007 06:21:33 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Simon Halstead [joyjoyhappyjoy++yahoo.co.uk] N = 128, 256, 512, 1028 Ions have either 2 or 4 atoms. I am using dl_poly 2 and OPLS forcefield. --- "VITORGE Pierre 094605 Pierre.VITORGE^cea.fr" wrote: > > Sent to CCL by: "VITORGE Pierre 094605" > [Pierre.VITORGE#,#cea.fr] > What are the values of N ? > What is the size (number of atoms) of your ion(s) ? > What is your MD program, or at least the force field > you are using ? > > Pierre Vitorge > > Laboratoire de Speciation des Radionucleides et > Molecules (LSRM) > CEA Saclay DEN/DPC/SECR UMR 8587 > et > Laboratoire Analyse et Modelisation pour la Biologie > et l'Environnement (LAMBE) > Université d'Evry UMR 8587 (CEA - Université > d'Evry-Val d'Essone - CNRS) > http://www.vitorge.name > > ________________________________ > > De: Simon Halstead joyjoyhappyjoy__yahoo.co.uk > [mailto:owner-chemistry/./ccl.net] > Date: sam. 27/10/2007 04:08 > À: VITORGE Pierre 094605 > Objet : CCL: MD of systems with a net charge using > Ewald > > > > > Sent to CCL by: Simon Halstead > [joyjoyhappyjoy#%#yahoo.co.uk] > By the energy I mean the energy of the isolated ion. > My system has a single ion solvated in N SPC/E > water. > I obtain the energy of the isolate ion from the > potential energy of the system minus the potential > energy of N water (calculated separately). It is > this > energy of a single isolated ion that shows strong > system size dependence. > > > > --- "Konrad Hinsen hinsen+/-cnrs-orleans.fr" > wrote: > > > > > Sent to CCL by: "Konrad Hinsen" > > [hinsen#cnrs-orleans.fr] > > On Oct 26, 2007, at 5:28, Simon Halstead > > joyjoyhappyjoy * yahoo.co.uk wrote: > > > > > I am running MD simulations on systems with > either > > a net +1 or -1 charge using Ewald summation > > > and dl_poly. The Ewald summation should correct > > for the net charge by adding a smeared charge > > > over the cell. However, my results show a > serious > > system size dependence for the potential energy > > > (from the coulomb term). > > > Does anyone know of any way to correct the > energy > > results? > > > > Ewald summation does indeed add a neutralizing > > background charge density, which makes the > > electrostatic energy finite. However, the energy > > depends on the system size. If you think that in > > your > > specific case the energy should not depend on > system > > size, then please tell us why. > > -- > > > --------------------------------------------------------------------- > > Konrad Hinsen > > Centre de Biophysique Molculaire, CNRS Orlans > > Synchrotron Soleil - Division Expriences > > Saint Aubin - BP 48 > > 91192 Gif sur Yvette Cedex, France > > Tel. +33-1 69 35 97 15 > > E-Mail: hinsen-.-cnrs-orleans.fr > > > --------------------------------------------------------------------- > > > > > > > > -= This is automatically added to each message by > > the mailing script =- > > 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.> > > E-mail to administrators: CHEMISTRY-REQUEST ~ > ccl.net > > or use> > > Before posting, check wait time at: > > http://www.ccl.net > > Conferences: > > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: > > ccl, Password: search) > > > > If your mail bounces from CCL with 5.7.1 error, > > check:> > > RTFI: > > > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > > > > > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam > protection around > http://mail.yahoo.com > > > > -= This is automatically added to each message by > the mailing script > =-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: > search)http://www.ccl.net/spammers.txt > > > -= This is automatically added to each message by > the mailing script =- > 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.> > E-mail to administrators: CHEMISTRY-REQUEST(-)ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Sat Oct 27 10:28:00 2007 From: "Close, David M. CLOSED_+_mail.etsu.edu" To: CCL Subject: CCL:G: location of unpaired spins Message-Id: <-35503-071027102338-6188-KKrAk8pAnP9lCZoZ9UnCWw%server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Sat, 27 Oct 2007 10:23:08 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED|*|mail.etsu.edu] When you do an open shell calculation, there will be a print out of hyperfine couplings at the end of the output. One can then use the McConnell relationship to calculate spin density. One can visualize the spin density in GaussView by examining the cube file. =20 -----Original Message----- > From: owner-chemistry/a\ccl.net [mailto:owner-chemistry/a\ccl.net]=20 Sent: Friday, October 26, 2007 8:06 AM To: Close, David M. Subject: CCL:G: location of unpaired spins Sent to CCL by: "Shrinwantu Pal" [paul!=3D!jncasr.ac.in] Dear Colleagues, Is it possible to calculate in gaussian03, for a particular molecule (having an unpaired electron) where this unpaired electron is most likely to be? or if, just like mulliken charges, or NBO charges can i get a distribution of the unpaired electron density? Paul -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sat Oct 27 14:00:01 2007 From: "Karol Langner karol.langner+/-kn.pl" To: CCL Subject: CCL:G: 6-31+g* orbitals!=basis functions Message-Id: <-35504-071027133245-27124-HBLL7+//jZ2YwdhvhA0L0A%x%server.ccl.net> X-Original-From: Karol Langner Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 27 Oct 2007 19:21:27 -0400 MIME-Version: 1.0 Sent to CCL by: Karol Langner [karol.langner{}kn.pl] On Thursday 25 October 2007 12:37, Joe Kwiatkowski jk905-*-imperial.ac.uk wrote: > Dear CCL'ers > > I have been running B3LYP/6-31+G* calculations on Naphthalene with G03. > I am confused because the number of basis functions is 206, but > 'punch=MO' only returns 205 orbitals. If I request the overlap matrix > with iop(3/33=1) I see all 206 orbitals. > > What is going on? Any ideas? > > With thanks in advance, > Joe Your installation might be bad. I get all 206 MOs in "fort.7". Cheers, Karol -- written by Karol Langner Sat Oct 27 19:19:50 EDT 2007