From owner-chemistry@ccl.net Fri Jul 23 07:35:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim#,#compchem.net" To: CCL Subject: CCL:G: gaussian view and antechamber Message-Id: <-42329-100723073311-32261-IPUrcPX1zbe9RV7CQp3dhQ%a%server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016e652e2441e27af048c0c66b9 Date: Fri, 23 Jul 2010 12:33:07 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim]*[compchem.net] --0016e652e2441e27af048c0c66b9 Content-Type: text/plain; charset=ISO-8859-1 Dear All I am really so sorry, I flipped it around. "Dear Lamees I don't remember well what's the problem with mol2 file generated by GaussView. You can save your file in *Mol2* format by Gaussview, and then use OpenBabel to convert it to *PDB*. This *PDB* file works well with antechamber. I have just one more note, I do recommend to use R.E.D. software to generate your molecular charge, instead of antechamber. Sincerely; M. Ibrahim " *RED software works on PBD format.* On Thu, Jul 22, 2010 at 1:28 PM, Mahmoud A. A. Ibrahim m.ibrahim]=[ compchem.net wrote: > Dear Lamees > I don't remember well what's the problem with mol2 file generated by > GaussView. > You can save your file in PDB formate by Gaussview, and then use OpenBabel > to convert it to mol2. This mol2 file works well with antechamber. > I have just one more note, I do recommend to use R.E.D. software to > generate your molecular charge, instead of antechamber. > Sincerely; > M. Ibrahim > > On Thu, Jul 22, 2010 at 1:29 AM, lamees hegazy lameesshams=yahoo.com < > owner-chemistry,+,ccl.net> wrote: > >> Hi CCl, >> >> I'm trying to build a charged molecule using gaussian view and I don't >> find any option which allows me to do that. >> Also, I'm trying to use mol2 file generated by gaussian view in >> antechamber program but antechamber can't read the mol2 file. Does any one >> has these errors before. >> >> >> >> >> >> >> > > > -- > Mahmoud A. A. Ibrahim > Current Address > 7.05, School of Chemistry, > The University of Manchester, > Oxford Road, Manchester, M13 9PL, > United Kingdom. > > Home Address > Chemistry Department, > Faculty of Science, > Minia University, > Minia 61519, > Egypt. > > Contact Information > Email: m.ibrahim,+,compchem.net > Website: www.compchem.net > Fax No.: +20862342601 > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim=compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016e652e2441e27af048c0c66b9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All
I am really so sorry, I flipped it around.
"Dea= r Lamees
I don't remember well what's the problem with mol2 fil= e generated by GaussView.
You can save your file in Mol2 f= ormat by Gaussview, and then use OpenBabel to convert it to PDB. Thi= s PDB file works well with antechamber.
I have just one more note, I do recommend to use R.E.D. software to ge= nerate your molecular charge, instead of antechamber.
Sincerely;<= /div>
M. Ibrahim
"
RED software works on PBD = format.

On Thu, Jul 22, 2010 at 1:28 PM, Mahmou= d A. A. Ibrahim m.ibrahim]=3D[compchem.net<= /a> <owner-= chemistry=ccl.net> wrote:
Dear Lamees
I don't remember well w= hat's the problem with mol2 file generated by GaussView.
You = can save your file in PDB formate by Gaussview, and then use OpenBabel to c= onvert it to mol2. This mol2 file works well with antechamber.
I have just one more note, I do recommend to use R.E.D. software to ge= nerate your molecular charge, instead of antechamber.
Sincerely;<= /div>
M. Ibrahim

On Thu, Jul 2= 2, 2010 at 1:29 AM, lamees hegazy lameesshams=3Dyahoo.com <owner-chemistry,+,ccl.net&g= t; wrote:
Hi CCl,
I'm trying to build a charged molecule using gaussian view and I d= on't find any option which allows me to do that.
Also, I'm trying to use mol2 file generated by gaussian view in antecha= mber program but antechamber can't read the mol2 file. Does any one has= these errors before.

=A0







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=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
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=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia 61519,
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=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
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=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

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--0016e652e2441e27af048c0c66b9-- From owner-chemistry@ccl.net Fri Jul 23 08:09:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim_+_compchem.net" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42330-100723073308-32231-D0CHp55iRhu+KC01Y8W4Kg-*-server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0022158bfd91b03424048c0c650b Date: Fri, 23 Jul 2010 12:33:00 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim-#-compchem.net] --0022158bfd91b03424048c0c650b Content-Type: text/plain; charset=ISO-8859-1 Dear Aimee There is no keyword for what you ask for. You may like to have a look on Chemissian software. It does %contribution for you. http://www.chemissian.com/ Sincerely; M. Ibrahim On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson altomlinson.. northgeorgia.edu wrote: > > Sent to CCL by: "Aimee Tomlinson" [altomlinson-*-northgeorgia.edu] > > Does anyone know what the keyword is to generate percent contributions to > excited states using a TDDFT in Gaussian?> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim[A]compchem.net Website: www.compchem.net Fax No.: +20862342601 --0022158bfd91b03424048c0c650b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Aimee
There is no keyword for what you ask for. You may like to ha= ve a look on Chemissian software. It does %contribution for you.
Sincerely;
M. Ibr= ahim

On Thu, Jul 22, 2010 at 9:15 PM, Aim= ee Tomlinson altomlinson..northgeorgia.= edu <ow= ner-chemistry[A]ccl.net> wrote:

Sent to CCL by: "Aimee =A0Tomlinson" [altomlinson-*-northgeorgia.edu]

Does anyone know what the keyword is to generate percent contributions to e= xcited states using a TDDFT in Gaussian?



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=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
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--0022158bfd91b03424048c0c650b-- From owner-chemistry@ccl.net Fri Jul 23 08:44:00 2010 From: "Tom de Greef t.f.a.d.greef#tue.nl" To: CCL Subject: CCL:G: MOs are not on the checkpoint Message-Id: <-42331-100723041534-27408-6pHpHtpOYFe8DRe/sX48wA(-)server.ccl.net> X-Original-From: "Tom de Greef" Date: Fri, 23 Jul 2010 04:15:33 -0400 Sent to CCL by: "Tom de Greef" [t.f.a.d.greef__tue.nl] Dear all, I am trying to do a multi-step job on a small dimer (46 atoms) in which I would like to perform counterpoise corrections during optimization. However, before doing the optimization I would like to perform two single-point calculations. My input looks like this: %chk=DimerC2HCP.chk %mem=4GB %nproc=4 # hf/3-21g geom=connectivity counterpoise=2 int=grid=ultrafine Dimer 0 1 (Cartesian coordinates with 1 and 2 to specify fragment) (Connectivity pattern) --link1-- %chk=DimerC2HCP.chk %mem=4GB %nproc=4 # rb3lyp/3-21g** counterpoise=2 int(grid=ultrafine) geom=check guess=read Dimer 0 1 --link1-- %chk=DimerC2HCP.chk %mem=4GB %nproc=4 # opt=gdiis freq rb3lyp/6-311+g(d,p) counterpoise=2 geom=check guess=read Dimer 0 1 So the first single point calculations finishes ok. It ends with Normal termination of Gaussian 03 at Fri Jul 23 09:42:56 2010. Initial command: /cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe /local/Gaujob-14021/Gau-11758.inp -scrdir=/local/Gaujob-14021/ Entering Link 1 = /cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe PID= 11880. In the second step of the calculation, the previous checkpoint file is being read: Z-Matrix taken from the checkpoint file: DimerC2HCP.chk Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 1 in fragment 1. Charge = 0 Multiplicity = 1 in fragment 2. The calculations then proceeds but then an error occurs: Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Basis read from rwf: (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 334 basis functions, 510 primitive gaussians, 334 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 834.9327182053 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 334 RedAO= T NBF= 334 NBsUse= 334 1.00D-06 NBFU= 334 MOs are not on the checkpoint file. Error termination via Lnk1e in /cvos/shared/apps/gaussian/g03/D.01/g03/l401.exe at Fri Jul 23 09:45:44 2010. Has anyone experience with this error or has experience with multi-step jobs that use counterpoise corrections? I am using Gaussian03. Many thanks for the help. Tom From owner-chemistry@ccl.net Fri Jul 23 09:37:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim{=}compchem.net" To: CCL Subject: CCL:G: MOs are not on the checkpoint Message-Id: <-42332-100723093459-24891-tQhlV0G4U8YjCAzABbsooA(-)server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016364174fd2b41b1048c0e186f Date: Fri, 23 Jul 2010 14:34:29 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim*compchem.net] --0016364174fd2b41b1048c0e186f Content-Type: text/plain; charset=ISO-8859-1 Dear Tom Please, pay your attention to that "Counterpoise calculations cannot produce molecular orbitals". And you used Guess=read in the route section of the second jobs. Sincerely; M. Ibrahim On Fri, Jul 23, 2010 at 9:15 AM, Tom de Greef t.f.a.d.greef#tue.nl < owner-chemistry]-[ccl.net> wrote: > > Sent to CCL by: "Tom de Greef" [t.f.a.d.greef__tue.nl] > Dear all, > > I am trying to do a multi-step job on a small dimer (46 atoms) in which I > would like to perform counterpoise corrections during optimization. However, > before doing the optimization I would like to perform two single-point > calculations. > > My input looks like this: > > %chk=DimerC2HCP.chk > %mem=4GB > %nproc=4 > # hf/3-21g geom=connectivity counterpoise=2 int=grid=ultrafine > > Dimer > > 0 1 > > (Cartesian coordinates with 1 and 2 to specify fragment) > (Connectivity pattern) > > --link1-- > %chk=DimerC2HCP.chk > %mem=4GB > %nproc=4 > # rb3lyp/3-21g** counterpoise=2 int(grid=ultrafine) geom=check guess=read > > Dimer > > 0 1 > > --link1-- > %chk=DimerC2HCP.chk > %mem=4GB > %nproc=4 > # opt=gdiis freq rb3lyp/6-311+g(d,p) counterpoise=2 geom=check guess=read > > Dimer > > 0 1 > > > So the first single point calculations finishes ok. It ends with > Normal termination of Gaussian 03 at Fri Jul 23 09:42:56 2010. > > Initial command: > /cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe > /local/Gaujob-14021/Gau-11758.inp -scrdir=/local/Gaujob-14021/ > Entering Link 1 = /cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe PID= > 11880. > > In the second step of the calculation, the previous checkpoint file is > being read: > > Z-Matrix taken from the checkpoint file: > DimerC2HCP.chk > Charge = 0 Multiplicity = 1 in supermolecule > Charge = 0 Multiplicity = 1 in fragment 1. > Charge = 0 Multiplicity = 1 in fragment 2. > > > The calculations then proceeds but then an error occurs: > > Counterpoise: doing DCBS calculation for fragment 1 NewBq=T > Basis read from rwf: (6D, 7F) > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned off. > 334 basis functions, 510 primitive gaussians, 334 cartesian basis > functions > 51 alpha electrons 51 beta electrons > nuclear repulsion energy 834.9327182053 Hartrees. > NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 > NAOKFM=F Big=F > One-electron integrals computed using PRISM. > NBasis= 334 RedAO= T NBF= 334 > NBsUse= 334 1.00D-06 NBFU= 334 > MOs are not on the checkpoint file. > Error termination via Lnk1e in > /cvos/shared/apps/gaussian/g03/D.01/g03/l401.exe at Fri Jul 23 09:45:44 > 2010. > > Has anyone experience with this error or has experience with multi-step > jobs that use counterpoise corrections? I am using Gaussian03. > > Many thanks for the help. > > Tom> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim]-[compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016364174fd2b41b1048c0e186f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Tom
Please, pay your = attention to that "Counterpoise calculations cannot produ= ce molecular orbitals". And you used Guess=3Dread in the route section= of the second jobs.
Sincerely;
M. Ibrahim

On Fri, Jul 23, 2010 at 9:15 AM, Tom = de Greef t.f.a.d.greef#tue.nl <owner-chemistry]-[ccl.net> wrote:

Sent to CCL by: "Tom de Greef" [t.f.a.d.greef__tue.nl]
Dear all,

I am trying to do a multi-step job on a small dimer (46 atoms) in which I w= ould like to perform counterpoise corrections during optimization. However,= before doing the optimization I would like to perform two single-point cal= culations.

My input looks like this:

%chk=3DDimerC2HCP.chk
%mem=3D4GB
%nproc=3D4
# hf/3-21g geom=3Dconnectivity counterpoise=3D2 int=3Dgrid=3Dultrafine

Dimer

0 1

(Cartesian coordinates with 1 and 2 to specify fragment)
(Connectivity pattern)

--link1--
%chk=3DDimerC2HCP.chk
%mem=3D4GB
%nproc=3D4
# rb3lyp/3-21g** counterpoise=3D2 int(grid=3Dultrafine) geom=3Dcheck guess= =3Dread

Dimer

0 1

--link1--
%chk=3DDimerC2HCP.chk
%mem=3D4GB
%nproc=3D4
# opt=3Dgdiis freq rb3lyp/6-311+g(d,p) counterpoise=3D2 geom=3Dcheck guess= =3Dread

Dimer

0 1


So the first single point calculations finishes ok. It ends with
Normal termination of Gaussian 03 at Fri Jul 23 09:42:56 2010.

=A0Initial command:
=A0/cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe /local/Gaujob-14021/Gau-1= 1758.inp -scrdir=3D/local/Gaujob-14021/
=A0Entering Link 1 =3D /cvos/shared/apps/gaussian/g03/D.01/g03/l1.exe PID= =3D =A0 =A0 11880.

In the second step of the calculation, the previous checkpoint file is bein= g read:

Z-Matrix taken from the checkpoint file:
=A0DimerC2HCP.chk
=A0Charge =3D =A00 Multiplicity =3D 1 in supermolecule
=A0Charge =3D =A00 Multiplicity =3D 1 in fragment =A01.
=A0Charge =3D =A00 Multiplicity =3D 1 in fragment =A02.


The calculations then proceeds but then an error occurs:

Counterpoise: doing DCBS calculation for fragment =A0 1 NewBq=3DT
=A0Basis read from rwf: =A0(6D, 7F)
=A0Integral buffers will be =A0 =A0131072 words long.
=A0Raffenetti 2 integral format.
=A0Two-electron integral symmetry is turned off.
=A0 334 basis functions, =A0 510 primitive gaussians, =A0 334 cartesian ba= sis functions
=A0 =A051 alpha electrons =A0 =A0 =A0 51 beta electrons
=A0 =A0 =A0 nuclear repulsion energy =A0 =A0 =A0 834.9327182053 Hartrees.<= br> =A0NAtoms=3D =A0 46 NActive=3D =A0 46 NUniq=3D =A0 46 SFac=3D 7.50D-01 NAtF= MM=3D =A0 80 NAOKFM=3DF Big=3DF
=A0One-electron integrals computed using PRISM.
=A0NBasis=3D =A0 334 RedAO=3D T =A0NBF=3D =A0 334
=A0NBsUse=3D =A0 334 1.00D-06 NBFU=3D =A0 334
=A0MOs are not on the checkpoint file.
=A0Error termination via Lnk1e in /cvos/shared/apps/gaussian/g03/D.01/g03/l= 401.exe at Fri Jul 23 09:45:44 2010.

Has anyone experience with this error or has experience with multi-step job= s that use counterpoise corrections? I am using Gaussian03.

Many thanks for the help.

Tom



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=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia = University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim]-[c= ompchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fax No.: +2086= 2342601
--0016364174fd2b41b1048c0e186f-- From owner-chemistry@ccl.net Fri Jul 23 10:12:00 2010 From: "=?GB2312?B?0vO9oQ==?= janeyin600()gmail.com" To: CCL Subject: CCL: formchk error Message-Id: <-42333-100723100313-18217-E0q8qCdrFQFobsmUgWleHQ*_*server.ccl.net> X-Original-From: =?GB2312?B?0vO9oQ==?= Content-Type: multipart/alternative; boundary=000e0cd35624326e8f048c0e7ec0 Date: Fri, 23 Jul 2010 09:03:01 -0500 MIME-Version: 1.0 Sent to CCL by: =?GB2312?B?0vO9oQ==?= [janeyin600,+,gmail.com] --000e0cd35624326e8f048c0e7ec0 Content-Type: text/plain; charset=ISO-8859-1 Hello there, I have a formchk error on UNIX as follows: "Checkpoint file? job-xx Read checkpoint file job-xx.chk Write formatted file job-xx.fchk Rotating derivatives, DoTrsp=T IDiff= 1 LEDeriv= 2501 LFDPrp= 0 LDFDPr= 0. Warning: Reading an uninitialized block! Want step 1 but only have 0 steps." The "formchk" command works well on all other jobs. This job has terminated normally, and is just a simple OPT and GUESS=ALTER task. Does anyone know what causes the "uninitialized block"? Thank you very much! Jane --000e0cd35624326e8f048c0e7ec0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello there,
=A0
I have a formchk error on UNIX as follows:
=A0
"Checkpoint file? job-xx
=A0Read checkpoint file job-xx.chk=A0Write formatted file job-xx.fchk
=A0Rotating derivatives, DoTrsp=3DT= IDiff=3D 1 LEDeriv=3D=A0=A0 2501 LFDPrp=3D=A0=A0=A0=A0=A0=A0 0 LDFDPr=3D= =A0=A0=A0=A0=A0=A0 0.
=A0Warning:=A0 Reading an uninitialized block!
=A0Want step=A0=A0=A0=A0=A0 1 but only have=A0=A0=A0=A0=A0 0 steps."
=A0
The "formchk" command works well on all other jobs. This job= has terminated normally, and is just a simple OPT and GUESS=3DALTER task. = Does anyone know what causes the "uninitialized block"?
=A0
Thank you very much!
=A0
Jane
--000e0cd35624326e8f048c0e7ec0-- From owner-chemistry@ccl.net Fri Jul 23 10:46:00 2010 From: "Aimee Tomlinson altomlinson_._northgeorgia.edu" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42334-100723102509-7692-YpK7RNyHx3aM20g4Qj8CPA++server.ccl.net> X-Original-From: Aimee Tomlinson Content-Type: multipart/alternative; boundary=00c09f905cbbc365b8048c0eccac Date: Fri, 23 Jul 2010 10:24:59 -0400 MIME-Version: 1.0 Sent to CCL by: Aimee Tomlinson [altomlinson(~)northgeorgia.edu] --00c09f905cbbc365b8048c0eccac Content-Type: text/plain; charset=ISO-8859-1 I downloaded the free trial and it does not do what I want. I am interested in determining what the percent composition of each excited state is (e.g. 90% H->L 10% H-1 -> L, etc.). On Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim m.ibrahim_+_ compchem.net wrote: > Dear Aimee > There is no keyword for what you ask for. You may like to have a look on > Chemissian software. It does %contribution for you. > http://www.chemissian.com/ > Sincerely; > M. Ibrahim > > On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson altomlinson.. > northgeorgia.edu >wrote: > >> >> Sent to CCL by: "Aimee Tomlinson" [altomlinson-*-northgeorgia.edu] >> >> Does anyone know what the keyword is to generate percent contributions to >> excited states using a TDDFT in Gaussian?>> E-mail to subscribers: CHEMISTRY{}ccl.net or >> use:>> >> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.netor use>> >> >> > > > -- > Mahmoud A. A. Ibrahim > Current Address > 7.05, School of Chemistry, > The University of Manchester, > Oxford Road, Manchester, M13 9PL, > United Kingdom. > > Home Address > Chemistry Department, > Faculty of Science, > Minia University, > Minia 61519, > Egypt. > > Contact Information > Email: m.ibrahim{}compchem.net > Website: www.compchem.net > Fax No.: +20862342601 > --00c09f905cbbc365b8048c0eccac Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I downloaded the free trial and it does not do what I want. =A0I am interes= ted in determining what the percent composition of each excited state is (e= .g. 90% H->L 10% H-1 -> L, etc.).

O= n Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim m.ibrahim_+_compchem.net <owner-chemistry##ccl.net> wrot= e:
Dear Aimee
There is no keyword for what= you ask for. You may like to have a look on Chemissian software. It does %= contribution for you.
Sincerely= ;
M. Ibrahim

On Thu, Jul 22, 20= 10 at 9:15 PM, Aimee Tomlinson altomlinson..northgeorgia.edu <owner-chemistry{= }ccl.net> wrote:

Sent to CCL by: "Aimee =A0Tomlinson" [altomlinson-*-northgeorgia.edu]

Does anyone know what the keyword is to generate percent contributions to e= xcited states using a TDDFT in Gaussian?



-=3D This is automatically added to each message by the mailing script =3D-
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--
=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim{}compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: www.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Fax No.: +20862342601

--00c09f905cbbc365b8048c0eccac-- From owner-chemistry@ccl.net Fri Jul 23 11:46:00 2010 From: "Serge Gorelsky gorelsky _ gmail.com" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42335-100723114254-17901-bqt6tQbimxDN+2QR9EZrdg%a%server.ccl.net> X-Original-From: Serge Gorelsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 23 Jul 2010 11:42:38 -0400 MIME-Version: 1.0 Sent to CCL by: Serge Gorelsky [gorelsky%x%gmail.com] check SWizard (www.sg-chem.net) - it is free and written by NON-anonymous author. S.G. On Fri, Jul 23, 2010 at 10:24 AM, Aimee Tomlinson altomlinson_._northgeorgia.edu wrote: > I downloaded the free trial and it does not do what I want.  I am interested > in determining what the percent composition of each excited state is (e.g. > 90% H->L 10% H-1 -> L, etc.). > > On Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim > m.ibrahim_+_compchem.net wrote: >> >> Dear Aimee >> There is no keyword for what you ask for. You may like to have a look on >> Chemissian software. It does %contribution for you. >> http://www.chemissian.com/ >> Sincerely; >> M. Ibrahim >> >> On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson >> altomlinson..northgeorgia.edu wrote: >>> >>> Sent to CCL by: "Aimee  Tomlinson" [altomlinson-*-northgeorgia.edu] >>> >>> Does anyone know what the keyword is to generate percent contributions to >>> excited states using a TDDFT in Gaussian?>>> E-mail to subscribers: CHEMISTRY{}ccl.net or use: >>>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message >>> >>> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use >>>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>>>      http://www.ccl.net/chemistry/sub_unsub.shtml>>>      http://www.ccl.net/spammers.txt>>> >>> >> >> >> >> -- >>                   Mahmoud A. A. Ibrahim >>                        Current Address >>                  7.05, School of Chemistry, >>               The University of Manchester, >>          Oxford Road, Manchester, M13 9PL, >>                        United Kingdom. >> >>                         Home Address >>                   Chemistry Department, >>                      Faculty of Science, >>                         Minia University, >>                            Minia 61519, >>                                 Egypt. >> >>                      Contact Information >>            Email: m.ibrahim{}compchem.net >>               Website: www.compchem.net >>                    Fax No.: +20862342601 > > -- Best regards,   Serge Gorelsky From owner-chemistry@ccl.net Fri Jul 23 12:58:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim/./compchem.net" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42336-100723125705-1725-9pM+WR8BOeLJOLKh6eneBw:server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016e6498528f2c118048c10ebaf Date: Fri, 23 Jul 2010 17:56:52 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim!^!compchem.net] --0016e6498528f2c118048c10ebaf Content-Type: text/plain; charset=ISO-8859-1 Dear Aimee The subject of your post is "MO Percentages". And Chemissian does that. On any way, regarding your reply, you may use GaussSum, http://gausssum.sourceforge.net/ Read examples page. Sincerely; M. Ibrahim On Fri, Jul 23, 2010 at 3:24 PM, Aimee Tomlinson altomlinson_._ northgeorgia.edu wrote: > I downloaded the free trial and it does not do what I want. I am > interested in determining what the percent composition of each excited state > is (e.g. 90% H->L 10% H-1 -> L, etc.). > > > On Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim m.ibrahim_+_ > compchem.net wrote: > >> Dear Aimee >> There is no keyword for what you ask for. You may like to have a look on >> Chemissian software. It does %contribution for you. >> http://www.chemissian.com/ >> Sincerely; >> M. Ibrahim >> >> On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson altomlinson.. >> northgeorgia.edu >> > wrote: >> >>> >>> Sent to CCL by: "Aimee Tomlinson" [altomlinson-*-northgeorgia.edu] >>> >>> Does anyone know what the keyword is to generate percent contributions to >>> excited states using a TDDFT in Gaussian?>>> E-mail to subscribers: CHEMISTRY{}ccl.net or >>> use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.netor use>>> >>> >>> >> >> >> -- >> Mahmoud A. A. Ibrahim >> Current Address >> 7.05, School of Chemistry, >> The University of Manchester, >> Oxford Road, Manchester, M13 9PL, >> United Kingdom. >> >> Home Address >> Chemistry Department, >> Faculty of Science, >> Minia University, >> Minia 61519, >> Egypt. >> >> Contact Information >> Email: m.ibrahim{}compchem.net >> Website: www.compchem.net >> Fax No.: +20862342601 >> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim_+_compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016e6498528f2c118048c10ebaf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Aimee
The subject of your post is "MO=A0Percentages". An= d Chemissian does that.
On any way, regarding your reply, you may= use GaussSum,=A0
Read examples page.
Sincerely;
M. Ibrahim





On Fri, Jul 23, 2010 at 3:24 PM, Aimee Tomlinson altomlinson_._northgeorgia.edu <<= a href=3D"mailto:owner-chemistry_+_ccl.net">owner-chemistry_+_ccl.net> wrote:
I downloaded the free trial and it does not= do what I want. =A0I am interested in determining what the percent composi= tion of each excited state is (e.g. 90% H->L 10% H-1 -> L, etc.).


On Fri, Jul= 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim m.ibrahim_+_compchem.net <owner-chemistry-$= -ccl.net> wrote:
Dear Aimee
There is no keyword for what = you ask for. You may like to have a look on Chemissian software. It does %c= ontribution for you.
Sincerely= ;
M. Ibrahim

On Thu, Jul 22, 20= 10 at 9:15 PM, Aimee Tomlinson altomlinson..northgeorgia.edu <owner-chemistry{= }ccl.net> wrote:

Sent to CCL by: "Aimee =A0Tomlinson" [altomlinson-*-northgeorgia.edu]

Does anyone know what the keyword is to generate percent contributions to e= xcited states using a TDDFT in Gaussian?



-=3D This is automatically added to each message by the mailing script =3D-
E-mail to subscribers: CHEMISTRY{}ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim{}compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: www.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Fax No.: +20862342601




--
=A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 The University of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia = University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim_+_c= ompchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fax No.: +2086= 2342601
--0016e6498528f2c118048c10ebaf-- From owner-chemistry@ccl.net Fri Jul 23 13:33:00 2010 From: "Aimee Tomlinson altomlinson- -northgeorgia.edu" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42337-100723125712-1855-guIQ21pWCzveboQljYID1A^-^server.ccl.net> X-Original-From: Aimee Tomlinson Content-Type: multipart/alternative; boundary=00c09f9b0ce479183d048c10ec73 Date: Fri, 23 Jul 2010 12:57:01 -0400 MIME-Version: 1.0 Sent to CCL by: Aimee Tomlinson [altomlinson a northgeorgia.edu] --00c09f9b0ce479183d048c10ec73 Content-Type: text/plain; charset=ISO-8859-1 I tried this program as well and kept getting an error for which there is no help in the manual. Since you are the author can you tell me how to fix "File not found in line 80 of SWIZARDP at address 058:6B1F." Also, since the whole thing is command prompt when do I actually input the name of my file which is a *.log file. I placed the file of interest in the SWizard folder but I keep getting this error. Finally, I a bit confused on the format of the output that is included in the example file. Why are there multiple sets of MO contributions for the same excited state (e.g. there are three sets for 135.9 nm). On Fri, Jul 23, 2010 at 11:42 AM, Serge Gorelsky gorelsky _ gmail.com < owner-chemistry###ccl.net> wrote: > > Sent to CCL by: Serge Gorelsky [gorelsky%x%gmail.com] > check SWizard (www.sg-chem.net) - it is free and written by > NON-anonymous author. S.G. > > On Fri, Jul 23, 2010 at 10:24 AM, Aimee Tomlinson > altomlinson_._northgeorgia.edu wrote: > > I downloaded the free trial and it does not do what I want. I am > interested > > in determining what the percent composition of each excited state is > (e.g. > > 90% H->L 10% H-1 -> L, etc.). > > > > On Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim > > m.ibrahim_+_compchem.net wrote: > >> > >> Dear Aimee > >> There is no keyword for what you ask for. You may like to have a look on > >> Chemissian software. It does %contribution for you. > >> http://www.chemissian.com/ > >> Sincerely; > >> M. Ibrahim > >> > >> On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson > >> altomlinson..northgeorgia.edu wrote: > >>> > >>> Sent to CCL by: "Aimee Tomlinson" [altomlinson-*-northgeorgia.edu] > >>> > >>> Does anyone know what the keyword is to generate percent contributions > to > >>> excited states using a TDDFT in Gaussian?>>> E-mail to subscribers: > CHEMISTRY{}ccl.net or use:> >>> > >>> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use>>> > >>> > >> > >> > >> > >> -- > >> Mahmoud A. A. Ibrahim > >> Current Address > >> 7.05, School of Chemistry, > >> The University of Manchester, > >> Oxford Road, Manchester, M13 9PL, > >> United Kingdom. > >> > >> Home Address > >> Chemistry Department, > >> Faculty of Science, > >> Minia University, > >> Minia 61519, > >> Egypt. > >> > >> Contact Information > >> Email: m.ibrahim{}compchem.net > >> Website: www.compchem.net > >> Fax No.: +20862342601 > > > > > > > > -- > Best regards, > Serge Gorelsky> > > --00c09f9b0ce479183d048c10ec73 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I tried this program as well and kept getting an error for which there is n= o help in the manual. Since you are the author can you tell me how to fix= =A0
=A0"File not found in line 80 of SWIZARDP at address 058:6B1F.= " =A0Also, since the whole thing is command prompt when do I actually = input the name of my file which is a *.log file. =A0I placed the file of in= terest in the SWizard folder but I keep getting this error.

Finally, I a bit confused on the format of the output t= hat is included in the example file. =A0Why are there multiple sets of MO c= ontributions for the same excited state (e.g. there are three sets for 135.= 9 nm).

On Fri, Jul 23, 2010 at 11:42 AM, Serge Gore= lsky gorelsky _ gmail.com <owner-chemistry###ccl.net> wrote:

Sent to CCL by: Serge Gorelsky [gorelsky%x%gmail.com]
check SWizard (www.sg-= chem.net) - it is free and written by
NON-anonymous author. S.G.

On Fri, Jul 23, 2010 at 10:24 AM, Aimee Tomlinson
altomlinson_._no= rthgeorgia.edu <owner-chemistry:_:ccl.net> wrote:
> I downloaded the free trial and it does not do what I want. =A0I am in= terested
> in determining what the percent composition of each excited state is (= e.g.
> 90% H->L 10% H-1 -> L, etc.).
>
> On Fri, Jul 23, 2010 at 7:33 AM, Mahmoud A. A. Ibrahim
> m.ibrahim_+_compchem= .net <owner-chemistry-$-ccl.net> wrote:
>>
>> Dear Aimee
>> There is no keyword for what you ask for. You may like to have a l= ook on
>> Chemissian software. It does %contribution for you.
>> http://ww= w.chemissian.com/
>> Sincerely;
>> M. Ibrahim
>>
>> On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson
>> altomlinson..northgeorgia.edu <owner-chemistry{}ccl.net> wrote:
>>>
>>> Sent to CCL by: "Aimee =A0Tomlinson" [altomlinson-*-= northgeorgia.edu]=
>>>
>>> Does anyone know what the keyword is to generate percent contr= ibutions to
>>> excited states using a TDDFT in Gaussian?>>> E-= mail to subscribers: CHEMISTRY{}ccl.net or use:
>>> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage
>>>
>>> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use
>>> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage>>> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.sht= ml>>> =A0 =A0 =A0http://www.ccl.net/spammers.txt>>>
>>>
>>
>>
>>
>> --
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Mahmoud A. A. Ibrahim
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 7.05, School of Chemistry,
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 The University of Manchester,
>> =A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.
>>
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Chemistry Department,
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Faculty of Science,
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia University,<= br> >> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519= ,
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Eg= ypt.
>>
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
>> =A0 =A0 =A0 =A0 =A0=A0 Email: m.ibrahim{}compchem.net
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: www.compchem.net
>> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fax No.: +20862342601
>
>



--
Best regards,
=A0 Serge Gorelsky



-=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 cha= nge

--00c09f9b0ce479183d048c10ec73-- From owner-chemistry@ccl.net Fri Jul 23 14:08:00 2010 From: "Charles Johnson cjohns98.:.slu.edu" To: CCL Subject: CCL: PCM and counterpoise Message-Id: <-42338-100723125749-2126-oaV2861i2qMW6mcsnstxAg{:}server.ccl.net> X-Original-From: "Charles Johnson" Date: Fri, 23 Jul 2010 12:57:44 -0400 Sent to CCL by: "Charles Johnson" [cjohns98{}slu.edu] I was wondering if you could run a BSSE, counterpoise=2, with the PCM model? My current command line is #MP2(full)/6-311G** counterpoise=2 SCRF(PCM, Read, solvent=water). My output file stops where it would if you had a syntax error. If someone could either tell me the proper command line or let me know if it is impossible. Thanks, Charles cjohns98(_)slu.edu From owner-chemistry@ccl.net Fri Jul 23 14:44:00 2010 From: "Randy P Sabatini rsabatin%mail.rochester.edu" To: CCL Subject: CCL:G: Gaussian 09 compatibility Message-Id: <-42339-100723131629-20572-SlGYGGzN40/oWCtOOtG77g[#]server.ccl.net> X-Original-From: "Randy P Sabatini" Date: Fri, 23 Jul 2010 13:16:27 -0400 Sent to CCL by: "Randy P Sabatini" [rsabatin|*|mail.rochester.edu] Does the graphical program Molden work with Gaussian 09? Ever since I made the switch from 03 to 09, I haven't been able to view frequencies or orbital populations with Molden. All I get when I open the file are a bunch of plus signs where the atoms should be. Thanks. From owner-chemistry@ccl.net Fri Jul 23 15:20:00 2010 From: "Tiago Silva tjsilva{:}fc.ul.pt" To: CCL Subject: CCL:G: Gaussian, TDDFT & MO percentages Message-Id: <-42340-100723100617-20392-FSqD4SAz9N5P78lY9Rgryg]-[server.ccl.net> X-Original-From: Tiago Silva Content-Language: pt-PT Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 23 Jul 2010 15:05:54 +0100 MIME-Version: 1.0 Sent to CCL by: Tiago Silva [tjsilva() fc.ul.pt] Dear Aimee, There is also a free software called gausssum (with triple s!) that is quite easy to use and its available for windows or unix systems. You can find it at http://gausssum.sourceforge.net/. Beware that a single point calculation should be done with the following keywords: (Gaussian) pop=full iop(3/33=1,3/36=-1), (GAMESS) NPRINT=3. Tiago Silva PhD. Student Organometallic Group, Lab. 2.8.5.46 Faculdade de Cincias da Universidade de Lisboa, Campo Grande, Edficio C8 1749-016 Lisboa, Portugal AND Centro de Qumica de vora Departamento de Qumica da Universidade de vora, Lab. 30 Rua Romo Ramalho, 59 7000-671 vora, Portugal ________________________________________ De: owner-chemistry+tjsilva==fc.ul.pt*o*ccl.net [owner-chemistry+tjsilva==fc.ul.pt*o*ccl.net] Em Nome De Mahmoud A. A. Ibrahim m.ibrahim_+_compchem.net [owner-chemistry*o*ccl.net] Enviado: sexta-feira, 23 de Julho de 2010 12:33 Para: Tiago Silva Assunto: CCL:G: Gaussian, TDDFT & MO percentages Dear Aimee There is no keyword for what you ask for. You may like to have a look on Chemissian software. It does %contribution for you. http://www.chemissian.com/ Sincerely; M. Ibrahim On Thu, Jul 22, 2010 at 9:15 PM, Aimee Tomlinson altomlinson..northgeorgia.edu > wrote: Sent to CCL by: "Aimee Tomlinson" [altomlinson-*-northgeorgia.edu] Does anyone know what the keyword is to generate percent contributions to excited states using a TDDFT in Gaussian?E-mail to subscribers: CHEMISTRY{=cl.net or use:E-mail to administrators: CHEMISTRY-REQUEST{=cl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim{=ompchem.net Website: www.compchem.net Fax No.: +20862342601 From owner-chemistry@ccl.net Fri Jul 23 15:53:00 2010 From: "Mark Zottola mzottola-x-gmail.com" To: CCL Subject: CCL: Calculation of the components of the dipole vector Message-Id: <-42341-100723134942-14762-vLTdYrR+gURSBNfHUFnERg(a)server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=0016e64968426c6512048c11a39b Date: Fri, 23 Jul 2010 13:48:10 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola:gmail.com] --0016e64968426c6512048c11a39b Content-Type: text/plain; charset=ISO-8859-1 I am examining the potential energy surface of a molecule with a relaxed scan, At each optimized point along a certain coordinate, I calculate the dipole moment. While I see an intuitively-pleasing relationship between the dipole moment and the geometry coordinate, the components of the dipole moment do not make much sense. When I examine the dipole moment calculations carefully, I see that the major component(s) of the dipole change sign several times. Originally I thought that different alignments of the molecule in cartesian space might be responsible. So I made sure I re-oriented every structure to the same coordinate space; that is Atom 1 to the origin, Atom 2 to the x-axis and atom 3 to the x,y plane. When I re-calculate the dipole after the orientation, I see the same oscillation. The re-orientation program seems to work properly, so I am confused. There is no spatial reason why the x-component (as an example) of a dipole go from +1.3 to -1.3 and a few steps later back to +1.3. What am I missing? One google search has not turned up anything of note. Any pointers to reports or a reasonably good discussion on quantum mechanically derived dipole moments would be helpful (aside from the Pople, Hehre et al tome on QM calculations). Thanks, Mark --0016e64968426c6512048c11a39b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
I am examining the potential energy surface of a molecule with a relax= ed scan,=A0 At each optimized point along a certain coordinate, I calculate= the dipole moment.=A0 While I see an intuitively-pleasing relationship bet= ween the dipole moment and the geometry coordinate, the components of the d= ipole moment do not make much sense.=A0 When I examine the dipole moment ca= lculations carefully, I see that the major component(s) of the dipole chang= e sign several times.
=A0
Originally I thought that different alignments of the molecule in cart= esian space might be responsible.=A0 So I made sure I re-oriented every str= ucture to the same coordinate space; that is Atom 1 to the origin, Atom 2 t= o the x-axis and atom 3 to the x,y plane.=A0 When I re-calculate the dipole= after the orientation, I see the same oscillation.=A0 The re-orientation p= rogram seems to work properly, so I am confused.=A0 There is no spatial rea= son why the x-component (as an example) of a dipole go from +1.3 to -1.3 an= d a few steps later back to +1.3.=A0
=A0
What am I missing?=A0 One google search has not turned up anything of = note.=A0 Any pointers to reports or a reasonably good discussion on quantum= mechanically derived dipole moments would be helpful (aside from the Pople= , Hehre et al tome on QM calculations).
=A0
=A0
Thanks,
=A0
=A0
Mark
--0016e64968426c6512048c11a39b-- From owner-chemistry@ccl.net Fri Jul 23 16:28:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim^^compchem.net" To: CCL Subject: CCL: [CCL]Re: CCL: PCM and counterpoise Message-Id: <-42342-100723151019-3627-xOhILuT4mDVbU8zQKD0/gA[*]server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0022158df38f781662048c12c84d Date: Fri, 23 Jul 2010 20:10:07 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim-$-compchem.net] --0022158df38f781662048c12c84d Content-Type: text/plain; charset=ISO-8859-1 Dear Charles Counterpoise calculation is not available with PCM model. All what you can do is to optimize your molecule in PCM model and then run Counterpoise calculation. Also, you may use explicit solvent, if you wish. Sincerely; M. Ibrahim On Fri, Jul 23, 2010 at 5:57 PM, Charles Johnson cjohns98.:.slu.edu < owner-chemistry]_[ccl.net> wrote: > > Sent to CCL by: "Charles Johnson" [cjohns98{}slu.edu] > I was wondering if you could run a BSSE, counterpoise=2, with the PCM > model? My current command line is #MP2(full)/6-311G** counterpoise=2 > SCRF(PCM, Read, solvent=water). My output file stops where it would if you > had a syntax error. If someone could either tell me the proper command line > or let me know if it is impossible. > > Thanks, > Charles > cjohns98_+_slu.edu> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim]_[compchem.net Website: www.compchem.net Fax No.: +20862342601 --0022158df38f781662048c12c84d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Charles
Counterpoise calculation is not available with PCM model. = All what you can do is to optimize your=A0molecule=A0in PCM model and then = run Counterpoise calculation. Also, you may use explicit solvent, if you wi= sh.
Sincerely;
M. Ibrahim

On F= ri, Jul 23, 2010 at 5:57 PM, Charles Johnson cjohns98.:.slu.edu <owner-chemistry]_[ccl.net> wrote:

Sent to CCL by: "Charles =A0Johnson" [cjohns98{}slu.edu]
I was wondering if you could run a BSSE, counterpoise=3D2, with the PCM mod= el? =A0My current command line is #MP2(full)/6-311G** counterpoise=3D2 SCRF= (PCM, Read, solvent=3Dwater). =A0My output file stops where it would if you= had a syntax error. =A0If someone could either tell me the proper command = line or let me know if it is impossible.

Thanks,
Charles
cjohns98_+_slu.edu



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--
=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia = University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim]_[c= ompchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fax No.: +2086= 2342601
--0022158df38f781662048c12c84d-- From owner-chemistry@ccl.net Fri Jul 23 17:03:00 2010 From: "QW xie.wang#,#gmail.com" To: CCL Subject: CCL:G: PCM and counterpoise Message-Id: <-42343-100723152843-23586-LE9VlaKwUYUrgKq2h2tAXg/a\server.ccl.net> X-Original-From: QW Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 23 Jul 2010 15:28:34 -0400 MIME-Version: 1.0 Sent to CCL by: QW [xie.wang]|[gmail.com] the combination of counterpoise=2 and SCRF will not work in Gaussian. You can, however, run each term in the counterpoise correction separately and put all results together to get the counterpoise correction. “Structure, Energetics and Electronic Coupling in the (TCNE2)• Encounter Complex in Solution — A Polarizable Continuum Study” J. Phys. Chem. B 112(2), 568-576 (2008) On Fri, Jul 23, 2010 at 12:57 PM, Charles Johnson cjohns98.:.slu.edu wrote: > > Sent to CCL by: "Charles  Johnson" [cjohns98{}slu.edu] > I was wondering if you could run a BSSE, counterpoise=2, with the PCM model?  My current command line is #MP2(full)/6-311G** counterpoise=2 SCRF(PCM, Read, solvent=water).  My output file stops where it would if you had a syntax error.  If someone could either tell me the proper command line or let me know if it is impossible. > > Thanks, > Charles > cjohns98_+_slu.edu>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Fri Jul 23 17:38:00 2010 From: "Goedele Roos groos]=[vub.ac.be" To: CCL Subject: CCL: PCM and counterpoise Message-Id: <-42344-100723163905-610-tVGtrsVZdj8ck9dqQyAysA=-=server.ccl.net> X-Original-From: Goedele Roos Date: Fri, 23 Jul 2010 22:38:52 +0200 Sent to CCL by: Goedele Roos [groos]_[vub.ac.be] I think this is not possible > >Sent to CCL by: "Charles Johnson" [cjohns98{}slu.edu] >I was wondering if you could run a BSSE, counterpoise=2, with the PCM model? My current command line is #MP2(full)/6-311G** counterpoise=2 SCRF(PCM, Read, solvent=water). My output file stops where it would if you had a syntax error. If someone could either tell me the proper command line or let me know if it is impossible. > >Thanks, >Charles >cjohns98_+_slu.edu> > > > _____________________________ Goedele Roos, PhD Department of General Chemistry VIB Department of Molecular and Cellular Interactions | http://www.vib.be/ Structural Biology Brussels, Vrije Universiteit Brussel | http://www.structuralbiology.be/ Brussels Center for Redox Biology | http://redox.vub.ac.be/ Vrije Universiteit Brussel, Building G, room 10G714 Pleinlaan 2, 1050 Brussels,Belgium phone: +32 2 6293312 fax: +32 2 6293317 E-mail: groos ~~ vub.ac.be