From owner-chemistry@ccl.net Mon Jan 23 01:28:00 2006 From: "Nathan L Yoder n-yoder..northwestern.edu" To: CCL Subject: CCL:G: Displaying Q-Chem output Message-Id: <-30601-060122214044-2367-5EyOrwSab3Xz7iijV9k+mw===server.ccl.net> X-Original-From: "Nathan L Yoder" Sent to CCL by: "Nathan L Yoder" [n-yoder[A]northwestern.edu] Hi, Does anyone know of a good way to display the output of a QCHEM calculation? Ideally, I'm looking for a program to animate and display vibrational modes as well as plot the spatial extent of molecular orbitals, etc. I haven't found any programs that will read the qchem output files directly. I've also tried setting the rem variable "gui" to 2, which resulted in a ".fchk" file being created. However, the format of this file seems to be different than the formatted checkpoint files created by Gaussian, and I haven't found any programs that will read this file either. Nathan Yoder n-yoder|,|northwestern.edu From owner-chemistry@ccl.net Mon Jan 23 08:02:00 2006 From: "Roman D. Gorbunov gorbunov|,|theochem.uni-frankfurt.de" To: CCL Subject: CCL: Transition Dipole Moment with Gaussian. Message-Id: <-30602-060123080020-8614-AfekVybx4JLRcjO5vR2dCA,server.ccl.net> X-Original-From: "Roman D. Gorbunov" Sent to CCL by: "Roman D. Gorbunov" [gorbunov-.-theochem.uni-frankfurt.de] >include iop(7/33=1) with the freq keyword, and the job will output (a >lot of) additional information, such as the dipole derivatives with >respect to the x, y, and z components of the different normal modes. The >orientation of the axes is that of the standard orientation. For example: > > B3LYP/cc-pVTZ freq iop(7/33=1) > > Dipole derivatives wrt mode 1: 7.76256D-10 3.54506D-10 4.43357D-02 > Dipole derivatives wrt mode 2: -4.76908D-10 -6.90744D-10 -4.46843D-01 > Dipole derivatives wrt mode 3: -2.30953D-01 -5.61704D-01 1.38640D-10 > etc. > >Yours, Jens >--< Dear Jens, thank you for the help. It works fine. I just would like to add that I could not get wished result (with iop(7/33=1)) if I put Opt option before Freq. After I have removed it problem was solved. Roman. From owner-chemistry@ccl.net Mon Jan 23 08:36:01 2006 From: "T. Daniel Crawford crawdad:_:exchange.vt.edu" To: CCL Subject: CCL:G: Displaying Q-Chem output Message-Id: <-30603-060123081013-13702-ECxn42pGfqdlUa2FI0igAg{=}server.ccl.net> X-Original-From: "T. Daniel Crawford" Content-transfer-encoding: 7bit Content-type: text/plain; charset="US-ASCII" Date: Mon, 23 Jan 2006 08:10:03 -0500 Mime-version: 1.0 Sent to CCL by: "T. Daniel Crawford" [crawdad+/-exchange.vt.edu] Try WebMO: www.webmo.net. Their latest version will display the kinds of things you want for a lot of codes, including Q-Chem. -Daniel On 1/23/06 2:04 AM, "Nathan L Yoder n-yoder..northwestern.edu" wrote: > Sent to CCL by: "Nathan L Yoder" [n-yoder[A]northwestern.edu] > Hi, > > Does anyone know of a good way to display the output of a QCHEM calculation? > Ideally, I'm looking for a program to animate and display vibrational modes as > well as plot the spatial extent of molecular orbitals, etc. > > I haven't found any programs that will read the qchem output files directly. > I've also tried setting the rem variable "gui" to 2, which resulted in a > ".fchk" file being created. However, the format of this file seems to be > different than the formatted checkpoint files created by Gaussian, and I > haven't found any programs that will read this file either. > > Nathan Yoder > > n-yoder~~northwestern.edu> > > -- T. Daniel Crawford Department of Chemistry crawdad++vt.edu Virginia Tech www.chem.vt.edu/faculty/crawford.php Voice: 540-231-7760 FAX: 540-231-3255 -------------------- PGP Public Key at: http://www.chem.vt.edu/chem-dept/crawford/publickey.txt From owner-chemistry@ccl.net Mon Jan 23 09:40:00 2006 From: "Lee Sang Uck sulee a imr.edu" To: CCL Subject: CCL: Rotation matrix for spherical 5 d-orbitals Message-Id: <-30604-060123053152-17593-wToFffOt4I6qjERhGllbAg : server.ccl.net> X-Original-From: "Lee Sang Uck" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0004_01C6204E.05122150" Date: Mon, 23 Jan 2006 18:51:29 +0900 MIME-Version: 1.0 Sent to CCL by: "Lee Sang Uck" [sulee/a\imr.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0004_01C6204E.05122150 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all, How should I transform a spherical d-orbital part of Fock and Overlap matrixes to satisfy symmetry requirement? I could transform S and P-orbitals using following matrixes, but I could not make those matries for spherical 5 d-orbitals. I'd like to know the general form of rotational matrix for spherical 5 d-orbitals. Please help me! Thanks a lot! Sincerely yours, =================================================================== % Reflection matrix R = [ 1 0 0 0 % S (1x1) 0 1 0 0 % P (3x3) 0 0 -1 0 0 0 0 1 ]; % Rotation matrix U = [ 1 0 0 0 % S(1x1) 0 cosA 0 -sinA % P(3x3) 0 0 1 0 0 sinA 0 cosA ]; M=U*R ===================================================================== ------=_NextPart_000_0004_01C6204E.05122150 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable 
Dear =
all,
 
How =
should I transform a spherical d-orbital part of Fock and Overlap =
matrixes to satisfy symmetry =
requirement?
I could =
transform S and P-orbitals using following matrixes, but I could not =
make those matries for spherical 5 =
d-orbitals.
I'd like =
to know the general form of rotational matrix for spherical 5 =
d-orbitals.
 
Please =
help me!
Thanks a =
lot!
 
Sincerely =
yours,
 
=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=3D=3D=3D=3D=3D=3D=3D=
=3D
% =
Reflection matrix
R =3D =
[  1  0  0  0     % S =
(1x1)
       0  =
1  0  0     % P (3x3) =

       0&nb=
sp; 0 -1  0
       0  =
0  0  1 ];
 
% =
Rotation matrix
U =3D =
[  1     =
0         =
0      =
0           % =
S(1x1)
       =
0     cosA      =
0     =
-sinA        % =
P(3x3)
       =
0     =
0         =
1      =
0
       =
0     sinA      =
0      cosA   ]; =

 
M=3DU*R
=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=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D
 
 
------=_NextPart_000_0004_01C6204E.05122150-- From owner-chemistry@ccl.net Mon Jan 23 10:49:00 2006 From: "James J. P. Stewart mrmopac]|[worldnet.att.net" To: CCL Subject: CCL: Rotation matrix for spherical 5 d-orbitals Message-Id: <-30605-060123104551-15224-i/kfCa5cD/vluDe5p8mvbw##server.ccl.net> X-Original-From: "James J. P. Stewart" Content-Type: multipart/alternative; boundary="=====================_340593347==.ALT" Date: Mon, 23 Jan 2006 08:45:25 -0700 Mime-Version: 1.0 Sent to CCL by: "James J. P. Stewart" [mrmopac]_[worldnet.att.net] --=====================_340593347==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed >The rotation matrix for conventional real d orbitals is given in http://www.cachesoftware.com/mopac/Mopac2002manual/node484.html (about half way down the page) Jimmy >Dear all, > >How should I transform a spherical d-orbital part of Fock and Overlap >matrixes to satisfy symmetry requirement? >I could transform S and P-orbitals using following matrixes, but I could not >make those matries for spherical 5 d-orbitals. >I'd like to know the general form of rotational matrix for spherical 5 >d-orbitals. > >Please help me! >Thanks a lot! ( ]-[ ]-[ ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry LLC | E-mail: mrmopac]-[worldnet.att.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .------------------------\ (----( )--------------------------------------. \_) ) / (_/ --=====================_340593347==.ALT Content-Type: text/html; charset="us-ascii"
The rotation matrix for conventional real d orbitals is given in

http://www.cachesoftware.com/mopac/Mopac2002manual/node484.html

(about half way down the page)

Jimmy

Dear all,
 
How should I transform a spherical d-orbital part of Fock and Overlap
matrixes to satisfy symmetry requirement?
I could transform S and P-orbitals using following matrixes, but I could not
make those matries for spherical 5 d-orbitals.
I'd like to know the general form of rotational matrix for spherical 5
d-orbitals.
 
Please help me!
Thanks a lot!


                         ( ]-[ ]-[ )
 .-----------------oOOo----(_)----oOOo--------------------------------------.
 | James J. P. Stewart                 |                                    |
 | Stewart Computational Chemistry LLC | E-mail:  mrmopac]-[worldnet.att.net  |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 W           |
 | Colorado Springs CO 80921-2512      |                                    |
 | USA                   .ooo0         | Phone: USA +(719) 488-9416         |
 |                       (   )   Oooo. |                                    |
 .------------------------\ (----(   )--------------------------------------.
                           \_)    ) /
                                 (_/ --=====================_340593347==.ALT-- From owner-chemistry@ccl.net Mon Jan 23 13:48:01 2006 From: "Mariusz Radon mariusz.radon=gmail.com" To: CCL Subject: CCL: Rotation matrix for spherical 5 d-orbitals Message-Id: <-30606-060123111056-28898-10Y6I079CvkGPTXbjlLJuw**server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 23 Jan 2006 16:34:19 +0100 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon..gmail.com] Lee Sang Uck sulee a imr.edu wrote: >I'd like to know the general form of rotational matrix for spherical 5 >d-orbitals. > > Perhaps this is not the simplest solution but there exist general formulae for rotation matrices for any spherical harmonics (s, p, d, ...). Look at this article: J. Mol. Struct. (Theochem), 419, 19 (1997) Regards, Mariusz From owner-chemistry@ccl.net Mon Jan 23 17:21:01 2006 From: "Victor Manuel Rosas-Garcia quimico69%%yahoo.com" To: CCL Subject: CCL: How to freeze coordinates in GAMESS Message-Id: <-30607-060123162649-22457-K7+Wqw5IaQWIEMvqqgcs8Q#server.ccl.net> X-Original-From: Victor Manuel Rosas-Garcia Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 23 Jan 2006 12:26:44 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Victor Manuel Rosas-Garcia [quimico69{:}yahoo.com] Hello, --- "Imran Predhanekar zmatrix(0)rediffmail.com" wrote: > Sent to CCL by: "Imran Predhanekar" [zmatrix**rediffmail.com] > Hi all, > Can any one tell me how to freeze coordinates to impose symmetry (eg plane)? Check out the IFREEZ flag for the STATPT block in the GAMESS manual > It is possible to label variables and constants using zmatrix. The output I'm not sure what you mean by "label variables and constants" Have a nice day! Victor M. Rosas García, PhD Coordinador del Posgrado en Ciencias Facultad de Ciencias Quimicas, UANL e-mail: quimico69 .. yahoo.com Tel: (81) 8329-4010 ext. 6253 Fax: (81) 8376-5375 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com