From chemistry-request@www.ccl.net Wed Apr 7 09:06:24 1999 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA04829 Wed, 7 Apr 1999 09:06:24 -0400 (EDT) Received: from syr.edu (birge.cat.syr.edu [128.230.187.109]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id JAA03311 for ; Wed, 7 Apr 1999 09:06:25 -0400 (EDT) Message-ID: <370B58D8.CF1E64F9@syr.edu> Date: Wed, 07 Apr 1999 09:08:40 -0400 From: "Damian G. Allis" X-Mailer: Mozilla 4.51 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: Hyperpolarizability in Gaussian 94 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all, I'm trying to change the lower tetrahedral order format for hyperpolarizability in Gaussian 94, and wanted to make sure I had the format correct when I start playing with the coordinates (XXX,XYY,XYZ, etc.). Does anyone have the correct format for these values for the Z-matrix orientation? The Cartesian orientation? Thanks, Damian A. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Home Address: | Chemistry Address: 349 Buckingham Ave. | 2-023 Center for Sci&Tech Syracuse, NY 13210 | Syracuse University email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me: web.syr.edu/~dgallis/ Cornucopia Music: www.cornucopiamusic.com/ From chemistry-request@www.ccl.net Wed Apr 7 11:04:14 1999 Received: from MFD42U02.U-3MRS.FR (MFD42U02.U-3MRS.FR [193.51.220.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA05562 Wed, 7 Apr 1999 11:04:12 -0400 (EDT) Received: from carro.u-3mrs.fr (localhost [127.0.0.1]) by MFD42U02.U-3MRS.FR (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA12878 for ; Wed, 7 Apr 1999 17:19:09 +0200 Sender: ccl@MFD42U02.U-3MRS.FR Message-ID: <370B776B.41C6@carro.u-3mrs.fr> Date: Wed, 07 Apr 1999 17:19:07 +0200 From: Computational chemistry list X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL:basis set notation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -- Dear cclers I have been very interested in reading the Labanowsky's summary about basis sets from the web. However, there is one thing I don't understand, and I wonder if you could help. I found in this summary a few notation examples: 4-31* may be written (8,4,1;4)/[3,2,1;2] 6-311** may be written (11,5,1;5,1)/[4,3,1;3,1] 6-31++* may be written (11,5,1;5)/[4,3,1;3] All these seem fine to me. However, I used "modern quantum chemistry" from Szabo and Ostlund, the book you reference in this paper. In the Szabo I found that 6-31** may be written as (11,4,1;4)/[4,2,1;2]: the 6-31** Pople basis set is made from 1 s contracted of 6 gaussians for the core region for heavy atoms, 2 sp contracted from 3 and 1 gaussians for valence and H atoms, plus one set of d polarization functions on heavy atoms and 1 set of p functions for hydrogens. Thus, this gives: *for the uncontracted part for heavy atoms I counted 6+3+1 s symmetry orbital 3+1 p symmetry orbitals 1 d symmetry orbital for the hydrogens I counted 3+1 s symmetry orbitals 1 p symmetry orbital *for the contracted part for heavy atoms I counted 1+1+1 s symetry orbitals 1+1 p symetry orbitals 1 d symetry orbital for hydrogens I counted 1+1 s symetry orbitals 1 p symetry orbital so one can write the 6-31** basis set as (10,4,1;4,1)/[3,2,1;2,1] and I don't understand the Szabo notation: (11,4,1;4,1)/[4,2,1;2,1]. I wonder what I am doing wrong. If you had any ideas on this matter, I would be glad to hear about it. Thanks ***************************************************************** MARSAL Philippe Ph-D Student SREP Laboratory Structure et reactivite des especes paramagnetiques Groupe de chimie theorique Universite de Provence, Marseille, France E-mail: ccl@carro.u-3mrs.fr Phone # : (ext) + 04-91-28-84-14 FAX # : (ext) + 04-91-98-85-12 ***************************************************************** From chemistry-request@www.ccl.net Wed Apr 7 11:11:29 1999 Received: from MFD42U02.U-3MRS.FR (MFD42U02.U-3MRS.FR [193.51.220.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA05619 Wed, 7 Apr 1999 11:11:26 -0400 (EDT) Received: from carro.u-3mrs.fr (localhost [127.0.0.1]) by MFD42U02.U-3MRS.FR (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA12889 for ; Wed, 7 Apr 1999 17:26:49 +0200 Sender: ccl@MFD42U02.U-3MRS.FR Message-ID: <370B7937.167E@carro.u-3mrs.fr> Date: Wed, 07 Apr 1999 17:26:47 +0200 From: Computational chemistry list X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: CCL:basis set notation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit --- Dear cclers I have been very interested in reading the Labanowsky's summary about basis sets from the web. However, there is one thing I don't understand, and I wonder if you could help. I found in this summary a few notation examples: 4-31* may be written (8,4,1;4)/[3,2,1;2] 6-311** may be written (11,5,1;5,1)/[4,3,1;3,1] 6-31++* may be written (11,5,1;5)/[4,3,1;3] All these seem fine to me. However, I used "modern quantum chemistry" from Szabo and Ostlund, the book you reference in this paper. In the Szabo I found that 6-31** may be written as (11,4,1;4)/[4,2,1;2]: the 6-31** Pople basis set is made from 1 s contracted of 6 gaussians for the core region for heavy atoms, 2 sp contracted from 3 and 1 gaussians for valence and H atoms, plus one set of d polarization functions on heavy atoms and 1 set of p functions for hydrogens. Thus, this gives: *for the uncontracted part for heavy atoms I counted 6+3+1 s symmetry orbital 3+1 p symmetry orbitals 1 d symmetry orbital for the hydrogens I counted 3+1 s symmetry orbitals 1 p symmetry orbital *for the contracted part for heavy atoms I counted 1+1+1 s symetry orbitals 1+1 p symetry orbitals 1 d symetry orbital for hydrogens I counted 1+1 s symetry orbitals 1 p symetry orbital so one can write the 6-31** basis set as (10,4,1;4,1)/[3,2,1;2,1] and I don't understand the Szabo notation: (11,4,1;4,1)/[4,2,1;2,1]. I wonder what I am doing wrong. If you had any ideas on this matter, I would be glad to hear about it. Thanks ***************************************************************** MARSAL Philippe Ph-D Student SREP Laboratory Structure et reactivite des especes paramagnetiques Groupe de chimie theorique Universite de Provence, Marseille, France E-mail: ccl@carro.u-3mrs.fr Phone # : (ext) + 04-91-28-84-14 FAX # : (ext) + 04-91-98-85-12 *****************************************************************- From chemistry-request@www.ccl.net Wed Apr 7 13:41:04 1999 Received: from org.chem.msu.su (org.chem.msu.su [158.250.32.94]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA06739 Wed, 7 Apr 1999 13:41:02 -0400 (EDT) Received: from localhost (serge@localhost) by org.chem.msu.su (8.8.8/8.8.8) with SMTP id VAA00597 for ; Wed, 7 Apr 1999 21:40:43 +0400 (MSD) (envelope-from serge@org.chem.msu.su) Date: Wed, 7 Apr 1999 21:40:43 +0400 (MSD) From: Serge Pissarev To: Computational Chemistry List Subject: MOLDEN wanted under Win32... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers!!! Would you be so kind to share me the info on where the MOLDEN source or executable code adopted for Windows 95/98/NT can be found. Or could anybody give me the hints how the original X-Window code could be ported to make Windows 32 application. I often heard about using MOLDEN-NT at the CCL but never seen the ported program itself. With best regards -- Serge Serge A. Pissarev QSAR and Computational Organic Chemistry Group Chair of Organic Chemistry, Department of Chemistry Moscow State University serge@org.chem.msu.su From chemistry-request@www.ccl.net Wed Apr 7 14:37:34 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA07253 Wed, 7 Apr 1999 14:37:33 -0400 (EDT) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id OAA32799 for ; Wed, 7 Apr 1999 14:42:44 -0400 (EDT) Sender: desingh@syr.edu Message-ID: <370BA724.18AFE61B@syr.edu> Date: Wed, 07 Apr 1999 14:42:44 -0400 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: Helical wheel representation : SUMMARY Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A week or so ago I asked the following question >Hi folks, > >Does anyone know of any free software out there to construct helical >wheel represenatations? I'd like to thank everyone who asnwered. The answers are summarized below ===================== Hello You should contact Prof. Segrest at the University of Alabama in Birmingham segrest@uab.edu http://w3.lhl.uab.edu/biochem/secfac/segrest/segrest.html Sincerely Hans De Loof PhD. ===================== Dear Deepak, Try Antheprot, by Gilbert Deleage. ftp://ibcp.fr/pub/ANTHEPROT/ -Paul ===================== It is part of the gromacs MD package http://md.chem.rug.nl/~gmx Groeten, David. ===================== Dear Deepak, I have been told that pSAAM by Tony Crofts includes a helical wheel program for PC under Windows, but I have not tried it myself. ftp://ahab.life.uiuc.edu/pub/psaam/ -Paul ===================== -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@www.ccl.net Wed Apr 7 16:46:21 1999 Received: from mercury.chem.nwu.edu (rassolov@mercury.chem.nwu.edu [129.105.116.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA08565 Wed, 7 Apr 1999 16:46:21 -0400 (EDT) Received: from localhost by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id PAA14282 for ; Wed, 7 Apr 1999 15:48:47 -0500 (CDT) Date: Wed, 7 Apr 1999 15:48:47 -0500 (CDT) From: Vitaly Rassolov To: chemistry@www.ccl.net Subject: lin.alg.? (basis set in the orthog. subspace) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know the efficient algorithm/subroutine for calculating the basis in the orthogonal subspace? Or, more precisely: Given N M-dimensional vectors, how to find (M-N) M-dimensional orthonormal vectors, each of them being orthogonal to the each of the N original vectors. This seems to be a very universal problem, yet I couldn't find anything in LAPACK/NETLIB/Numerical Recipies. Any help will be very much appreciated _______ Vitaly Rassolov rassolov@chem.nwu.edu Chemistry Department tel. (847) 491-3423 Northwestern University fax (847) 491-7713 From chemistry-request@www.ccl.net Wed Apr 7 17:18:33 1999 Received: from mail-c.bcc.ac.uk (mail-c.bcc.ac.uk [144.82.100.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA08818 Wed, 7 Apr 1999 17:18:33 -0400 (EDT) Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (PP); Wed, 7 Apr 1999 22:17:21 +0100 From: uccatvm Message-Id: <29502.199904072117@socrates-a.ucl.ac.uk> Subject: Re:G:basis set notation To: chemistry@www.ccl.net (CCL) Date: Wed, 7 Apr 1999 22:17:21 +0100 (BST) Cc: T.vanMourik@ucl.ac.uk (Tanja van Mourik) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > In the Szabo I found that 6-31** may be written as (11,4,1;4)/[4,2,1;2]: > the 6-31** Pople basis set is made from 1 s contracted of 6 gaussians > for > the core region for heavy atoms, 2 sp contracted from 3 and 1 gaussians > for valence and H atoms, plus one set of d polarization functions on > heavy atoms and 1 set of p functions for hydrogens. Thus, this gives: > *for the uncontracted part > for heavy atoms I counted 6+3+1 s symmetry orbital > 3+1 p symmetry orbitals > 1 d symmetry orbital > for the hydrogens I counted 3+1 s symmetry orbitals > 1 p symmetry orbital > *for the contracted part > for heavy atoms I counted 1+1+1 s symetry orbitals > 1+1 p symetry orbitals > 1 d symetry orbital > for hydrogens I counted 1+1 s symetry orbitals > 1 p symetry orbital > so one can write the 6-31** basis set as (10,4,1;4,1)/[3,2,1;2,1] > and I don't understand the Szabo notation: (11,4,1;4,1)/[4,2,1;2,1]. > > I wonder what I am doing wrong. If you had any ideas on this matter, I > would be glad to hear about it. > Your calculation looks fine to me. The 6-31G** basis set consists of (4s,1p) contracted to [2s,1p] for H-He, and (10s,4p,1d) contracted to [3s2p1d]. I just looked in my copy of Szabo and Ostlund, and I think they just use a slightly different notation. The 6-31G** basis set contains a set of d functions. For 6-31G**, these are Cartesians, i.e, 6 linear combinations of the usual 5 d functions: 3d(xy), 3d(x2-y2), 3d(yz), 3d(zx), and "3d"(x2+y2+z2). The latter one is a function of s-type symmetry, and Szabo and Ostlund list this one under the s functions. That's where the 11s come from. Hope This Helps, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)171-504-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@www.ccl.net Wed Apr 7 18:35:25 1999 Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu [146.96.128.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA09416 Wed, 7 Apr 1999 18:35:25 -0400 (EDT) Received: by broadway.gc.cuny.edu id AA14864; Wed, 7 Apr 1999 18:35:24 -0400 Date: Wed, 7 Apr 1999 18:35:24 -0400 (EDT) From: Artem Masunov X-Sender: amasunov@broadway.gc.cuny.edu To: chemistry@www.ccl.net Subject: Atomic charges from electronegativities In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Is there any FORTRAN code for calculation of atomic charges in molecules based on electronegativities (or any other empirical rules)? I will appreciate any hints. Thank you for help, Artem > __ _________ Artem.Masunov@usa.net;tel 212-772-5751;fax212-772-5332 > / \ / _ _ \ text pager: instantmessage@bigfoot.com (max. 120 char.) > / \\ \\ \\ \ Chemistry Department, Hunter College, City U. of NY > / /\ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > / ____ \\ \\ \\ \ --------------------------------------------------- > /__/\__/\__\\__\\__\\__\ "Freedom's just another word for > \__\/ \/__//__//__//__/ nothing left to lose." (B. Yeltsin)