From owner-chemistry@ccl.net Tue Jan 26 02:21:00 2010 From: "rocky walden rocky.walden19{=}gmail.com" To: CCL Subject: CCL: I need help in running PC-Gamess tool Message-Id: <-41112-100125234208-28057-8DFBD935raF2BchqoJ9flA|*|server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=00504502f681e1227f047e09e78f Date: Tue, 26 Jan 2010 10:11:56 +0530 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19{}gmail.com] --00504502f681e1227f047e09e78f Content-Type: text/plain; charset=ISO-8859-1 Hi all, I have downloaded and installed PC-GAMESS under Windows XP and i am finding diffulty in launching the job. Can any one help me in this issue. Is there any manual/tutorial in .pdf file for PC-Gamess tools. Your help is much appreciated. Thanks for read and time Thanks ROCKY WALDEN (rocky rocks always) --00504502f681e1227f047e09e78f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi all,
=A0=A0 I have downloaded and installed PC-GAMESS under Windows X= P and i am finding diffulty in launching the job.
=A0=A0 Can any one hel= p me in this issue.
=A0=A0 Is there any manual/tutorial in .pdf file for= PC-Gamess tools.

Your help is much appreciated.
Thanks for read and time

Thank= s
ROCKY WALDEN
=A0(rocky rocks always)
--00504502f681e1227f047e09e78f-- From owner-chemistry@ccl.net Tue Jan 26 04:44:01 2010 From: "Daniil Bratashov dn2010:gmail.com" To: CCL Subject: CCL: I need help in running PC-Gamess tool Message-Id: <-41113-100126044232-27814-KIYAiFSYX5rENmgoOce9jA---server.ccl.net> X-Original-From: Daniil Bratashov Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 26 Jan 2010 12:42:20 +0300 MIME-Version: 1.0 Sent to CCL by: Daniil Bratashov [dn2010^gmail.com] On Tue, Jan 26, 2010 at 7:41 AM, rocky walden rocky.walden19{=3D}gmail.com wrote: > =A0=A0 I have downloaded and installed PC-GAMESS under Windows XP and i a= m > finding diffulty in launching the job. > =A0=A0 Can any one help me in this issue. > =A0=A0 Is there any manual/tutorial in .pdf file for PC-Gamess tools. http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Usage.pdf http://classic.chem.msu.su/gran/gamess/tutorials.html WBR, Daniil Bratashov. From owner-chemistry@ccl.net Tue Jan 26 07:45:00 2010 From: "yahoo.com" To: CCL Subject: CCL:G: G03 Point Charges & Coordinates Message-Id: <-41114-100126074330-22042-i8jMrYjTsk0+0klqhf6rpA%%server.ccl.net> X-Original-From: ahoo.com> Content-Type: multipart/alternative; boundary="0-1168554176-1264509797=:38526" Date: Tue, 26 Jan 2010 04:43:17 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: yahoo.com] --0-1168554176-1264509797=:38526 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear victor, Thank you very much! describing the molecule in Cartesian coordinates is a = good choice in my case, regarding point charges.=A0 When using cartesian co= ordinates, the simulation fails and ends abnormally.However, describing the= molecule in internal coordinates does not fail. My molecule consists of 26= atoms of C and H. What could be=A0 wrong? any suggestions? Thank in advance. Regards, AF --- On Wed, 1/20/10, victor[-]averell.umh.ac.be w= rote: > From: victor[-]averell.umh.ac.be Subject: CCL:G: G03 Point Charges & Coordinates To: "yahoo.com> Date: Wednesday, January 20, 2010, 5:52 PM Sent to CCL by: victor~~averell.umh.ac.be Dear , I reply to your first question only. To put your point charges where you=20 want, you need to specify the geometry in symbolic cartesian coordinates,= =20 whose values are given below (some of these can be fixed), followed by the= =20 point charge cartesian coordinates and their values, and perform=20 optimization with the keywords you already use. (The numeric values in my example mean nothing!) It looks like this: #P B3LYP/6-31g(d,p) charge nosymm opt=3Dz-matrix =A0 symbolic cartesians 0 1 C=A0 =A0 0=A0 =A0 x1=A0 =A0 y1=A0 =A0 z1 C=A0 =A0 0=A0 =A0 x2=A0 =A0 y2=A0 =A0 z2 C=A0 =A0 0=A0 =A0 x3=A0 =A0 y3=A0 =A0 z3 C=A0 =A0 0=A0 =A0 x4=A0 =A0 y4=A0 =A0 z4 Variables: x1=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3567 x2=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A08.0598 x3=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3911 x4=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A05.9700 y1=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3567 y2=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A08.0598 y3=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3911 y4=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A05.9700 z1=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3567 z2=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A08.0598 Constants: z3=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A07.3911 z4=A0 =A0 =A0 =3D=A0 =A0 =A0=A0=A05.9700 7.3567=A0 -3.5359 -1.3318 0.1037 8.0598=A0 -2.4023 -1.6977 0.1088 7.3911=A0 -1.2321 -2.1055 -0.0185 5.9700=A0 -1.2166 -2.2332 -9.3060e-3 Good luck! VG =A0 ___________________________________ On Wed, 20 Jan 2010, =3D[yahoo.com wrote: > Dear CCLs, > > Regarding this example from Gaussian03 manual I have some questions: > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D > # RHF/STO-3G Opt=3DZ-Matrix Charge NoSymm > > Water, STO-3G, point charges > > 0,1 > O > H 1 R1 > H 1 R2 2 A1 > Variables: > R1=3D1.0 > R2=3D1.0 > A1=3D105. > > 2.0=A0 2.0 2.0 1.2 > 2.0 -2.0 2.0 1.1 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > 1- It is indicated in the G03 Manual that for point charges,=A0 x,y,z are > the coordinates in the input orientation. This means that the reference p= oint (x,y,x=3D0,0,0) for point charges is the first atom (Oxygen)(Right?) > I want to put charges at a specific point in space considering the symmet= ry point of molecule as a reference point and coordinates. How can I do tha= t? > > 2- In the output file I have: > Point Charges: > XYZ=3D=A0 =A0 2.0000=A0 =A0 2.0000=A0 =A0 2.0000 Q=3D=A0 =A0 1.2000 A=3D= =A0 =A0 0.0000 R=3D=A0 =A0 0.0000 C=3D=A0 =A0 0.0000 > XYZ=3D=A0 =A0 2.0000=A0=A0=A0-2.0000=A0 =A0 2.0000 Q=3D=A0 =A0 1.1000 A= =3D=A0 =A0 0.0000 R=3D=A0 =A0 0.0000 C=3D=A0 =A0 0.0000 > Sum of input charges=3D=A0 =A0 =A0 =A0 =A0 =A0 2.300000 >=A0 =A0 =A0 =A0 =A0 =A0 =A0 Moments=3D=A0 =A0 =A0 =A0 =A0 =A0 8.692740=A0 = =A0 =A0 =A0 =A0 =A0 0.377945=A0 =A0 =A0 =A0 =A0 =A0 8.692740 > Self energy of the charges =3D=A0 =A0 =A0 =A0=A0=A00.1746284787 > MM=A0=A0=A0energy of the charges =3D=A0 =A0 =A0 =A0=A0=A00.0000000000 > Nuclear-Charge attraction=A0 =3D=A0 =A0 =A0 =A0=A0=A03.5981154035 > > How the moments, self energy and Nuclear-Charge attraction have been comp= uted and what are the units? > > Thanks for your help in advance. > A.F. > > > > > > > -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1168554176-1264509797=:38526 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable <= /table>
=0A=0A --0-1168554176-1264509797=:38526-- From owner-chemistry@ccl.net Tue Jan 26 08:47:00 2010 From: "Mark Onyango mark.onyango_-_tg.fh-giessen.de" To: CCL Subject: CCL: CASMP2 Problem with final energy Message-Id: <-41115-100126084412-22984-V2kQgZIPXxkOc5ivzEB3lw(~)server.ccl.net> X-Original-From: "Mark Onyango" Date: Tue, 26 Jan 2010 08:44:08 -0500 Sent to CCL by: "Mark Onyango" [mark.onyango#%#tg.fh-giessen.de] Hi, I have been wondering about some of my results lately. When performing a CASSCF Singlepoint calculation without MP2 correction and the second with MP2 correction to validate the dynamic correction obtained I find that the final energy from the job without MP2-correction does not match the final iteration energy from the job with MP2 correction before the MP2 correction takes place. Am I interpreting this wrong, as they should be the same in my opinion as the MP2 correction in the second job has not then taken place. Could somebody please shed some light on this? Thanks in advance Mark Onyango From owner-chemistry@ccl.net Tue Jan 26 12:09:00 2010 From: "Seydou Mahamadou seydoumahamadou!=!hotmail.fr" To: CCL Subject: CCL:G: How to get function of radial distribution in G03 using BOMD ? Message-Id: <-41116-100125092510-6588-wWkWeZORACMkKWilqg8T0g^server.ccl.net> X-Original-From: "Seydou Mahamadou" Date: Mon, 25 Jan 2010 09:25:06 -0500 Sent to CCL by: "Seydou Mahamadou" [seydoumahamadou,+,hotmail.fr] Dear all, I study the stability of complex organo-metallic in water by molecular dynamics BOMD and ADMP simulations implemented in Gaussian03. I would like to have the radial distribution function to monitor the position of water molecules and atoms of certain features. Is there a way to directly calculate the radial distribution function using Gaussian03? thank you for your response. Mahamadou From owner-chemistry@ccl.net Tue Jan 26 16:02:00 2010 From: "Aurora Evelyn Clark auclark**wsu.edu" To: CCL Subject: CCL:G: g09 compile with pgf77 10.1 Message-Id: <-41117-100126160058-9635-xO0k5m/3CknINWK+Neqa5g*server.ccl.net> X-Original-From: "Aurora Evelyn Clark" Date: Tue, 26 Jan 2010 16:00:54 -0500 Sent to CCL by: "Aurora Evelyn Clark" [auclark++wsu.edu] Hi; I was wondering if anyone has successfully compiled Gaussian09 with the most recent portland group compilers (10.1). While I can easily compile G03 with this compiler, I get a "word too long" error in G09 when I try to compile the .f files that start with Q. Any suggestions for how to get around this would be most appreciated. Aurora From owner-chemistry@ccl.net Tue Jan 26 16:40:01 2010 From: "anas adel al-adeli anas_aladeli[*]live.com" To: CCL Subject: CCL:G: multiprocessor software Message-Id: <-41118-100126153006-6738-8DFBD935raF2BchqoJ9flA(!)server.ccl.net> X-Original-From: "anas adel al-adeli" Date: Tue, 26 Jan 2010 15:30:02 -0500 Sent to CCL by: "anas adel al-adeli" [anas_aladeli(_)live.com] greetings: im looking for a multiprocessor computational software, i have gaussian 03w, the serial version. unfortunatly the jobs getting very expensive can any one help please???? im running out of time From owner-chemistry@ccl.net Tue Jan 26 19:49:01 2010 From: "dipankar roy theodip_._gmail.com" To: CCL Subject: CCL:G: g09 compile with pgf77 10.1 Message-Id: <-41119-100126194003-27370-vwfZl1HNQJqJYsgQ95bsMA.:.server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=001636ed7681c8be49047e1a4cff Date: Tue, 26 Jan 2010 19:15:29 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip-,-gmail.com] --001636ed7681c8be49047e1a4cff Content-Type: text/plain; charset=ISO-8859-1 Hi, Though I have no experience in compiling G09, I think a workaround may be is to set the variable with more than 1200 characters. Echoing the same will probably solve the problem. Hope this works, Reg. Dipankar On Tue, Jan 26, 2010 at 4:00 PM, Aurora Evelyn Clark auclark**wsu.edu < owner-chemistry]^[ccl.net> wrote: > > Sent to CCL by: "Aurora Evelyn Clark" [auclark++wsu.edu] > Hi; > > I was wondering if anyone has successfully compiled Gaussian09 with the > most recent portland group > compilers (10.1). While I can easily compile G03 with this compiler, I get > a "word too long" error in > G09 when I try to compile the .f files that start with Q. > > Any suggestions for how to get around this would be most appreciated. > > Aurora> > > --001636ed7681c8be49047e1a4cff Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

Though I have no experience in compiling G09, I think a workarou= nd may be is to set the variable with more than 1200 characters. Echoing th= e same will probably solve the problem.

Hope this works,

Reg.=
Dipankar

On Tue, Jan 26, 2010 at 4:00 PM= , Aurora Evelyn Clark auclark**wsu.edu <owner-chemistry= ]^[ccl.net> wrote:

Sent to CCL by: "Aurora Evelyn Clark" [auclark++wsu.edu]
Hi;

I was wondering if anyone has successfully compiled Gaussian09 with the mos= t recent portland group
compilers (10.1). While I can easily compile G03 with this compiler, I get = a "word too long" error in
G09 when I try to compile the .f files that start with Q.

Any suggestions for how to get around this would be most appreciated.

Aurora



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--001636ed7681c8be49047e1a4cff--
Dear victor,

Thank you very much! desc= ribing the molecule in Cartesian coordinates is a good choice in my case, r= egarding point charges.  When using cartesian coordinates, the simulat= ion fails and ends abnormally.However, describing the molecule in internal = coordinates does not fail. My molecule consists of 26 atoms of C and H. Wha= t could be  wrong? any suggestions?
Thank in advance.
Regards,AF

--- On Wed, 1/20/10, victor[-]averell.umh.ac.be <owner= -chemistry*|*ccl.net> wrote:

From:= victor[-]averell.umh.ac.be <owner-chemistry*|*ccl.net>
Subject: CCL= :G: G03 Point Charges & Coordinates
To: "" &= lt;.com>
Date: Wednesday, January 20, 2010, 5:52 PM


Sent to CCL by: victor~~averell.umh= ..ac.be
Dear

I reply to your first question only.= To put your point charges where you
want, you need to specify the geom= etry in symbolic cartesian coordinates,
whose values are given below (s= ome of these can be fixed), followed by the
point charge cartesian coor= dinates and their values, and perform
optimization with the keywords yo= u already use.
(The numeric values in my example mean nothing!)

I= t looks like this:

#P B3LYP/6-31g(d,p) charge nosymm opt=3Dz-matrix<= br>
  symbolic cartesians

0 1
C    0  &nbs= p; x1    y1    z1
C    0    x2&n= bsp;   y2    z2
C    0    x3  &n= bsp; y3    z3
C    0    x4    y4=     z4
Variables:
x1      =3D       7.3567
x2      =3D     =   8.0598
x3      =3D      &= nbsp;7.3911
x4      =3D       5.= 9700
y1      =3D       7.3567y2      =3D       8.0598
y3&nbs= p;     =3D       7.3911
y4  &nbs= p;   =3D       5.9700
z1    &nbs= p; =3D       7.3567
z2      =3D&= nbsp;      8.0598
Constants:
z3    &nbs= p; =3D       7.3911
z4      =3D&= nbsp;      5.9700

7.3567  -3.5359 -1.3318 0= ..1037
8.0598  -2.4023 -1.6977 0.1088
7.3911  -1.2321 -2.105= 5 -0.0185
5.9700  -1.2166 -2.2332 -9.3060e-3



Good luck!
VG
  ___________________________________

On Wed, 2= 0 Jan 2010, ]=3D[yahoo.com wrote:

> De= ar CCLs,
>
> Regarding this example from Gaussian03 manual I ha= ve some questions:
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> # RHF/STO-3G Opt=3DZ-Matrix= Charge NoSymm
>
> Water, STO-3G, point charges
>
>= 0,1
> O
> H 1 R1
> H 1 R2 2 A1
> Variables:
>= ; R1=3D1.0
> R2=3D1.0
> A1=3D105.
>
> 2.0  2.0= 2.0 1.2
> 2.0 -2.0 2.0 1.1
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
&g= t; 1- It is indicated in the G03 Manual that for point charges,  x,y,z= are
> the coordinates in the input orientation. This means that the = reference point (x,y,x=3D0,0,0) for point charges is the first atom (Oxygen= )(Right?)
> I want to put charges at a specific point in space consid= ering the symmetry point of molecule as a reference point and coordinates. How c= an I do that?
>
> 2- In the output file I have:
> Point C= harges:
> XYZ=3D    2.0000    2.0000   = 2.0000 Q=3D    1.2000 A=3D    0.0000 R=3D   = 0.0000 C=3D    0.0000
> XYZ=3D    2.0000 &n= bsp; -2.0000    2.0000 Q=3D    1.1000 A=3D  &= nbsp; 0.0000 R=3D    0.0000 C=3D    0.0000
> Sum = of input charges=3D            2.300000
&g= t;              Moments=3D    =         8.692740          &nbs= p; 0.377945            8.692740
> Self = energy of the charges =3D         0.174628478= 7
> MM   energy of the charges =3D         0.0000000000
> Nuclear-Charge attraction  =3D=          3.5981154035
>
> How the= moments, self energy and Nuclear-Charge attraction have been computed and = what are the units?
>
> Thanks for your help in advance.
>= ; A.F.
>
>
>
>
>
>
>


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