From moshe_o@VNET.IBM.COM Sun Sep 25 13:00:21 1994 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.9/930601.1506) id MAA03230; Sun, 25 Sep 1994 12:56:12 -0400 Message-Id: <199409251656.MAA03230@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 8548; Sun, 25 Sep 94 12:55:52 EDT Date: Sun, 25 Sep 94 18:47:54 IDT From: "Moshe Olshansky" To: chemistry@ccl.net Subject: Slowly converging HF Dear netters! My colleague is trying to speed up ab initio H-F calculations by developing an iterative method which needs less iteration than the standard one (more precisely, the number of iterations may remain the same or even increase a little bit, but many of them become much "cheaper" than in the standard process). To test his method he is looking for a relatively large example (several hundreds of basis functions) with a slow convergence, say 30 - 40 iterations. All examples we have converge in no more than 10 - 15 iterations, which are too few to make any judgement. Thank you in advance Moshe Olshansky P.S. the more examples we get the better, so if you have an example we are asking for please don't hesitate to send it. From CHEM8@vax.york.ac.uk Sun Sep 25 16:00:22 1994 Received: from leeman.york.ac.uk for CHEM8@vax.york.ac.uk by www.ccl.net (8.6.9/930601.1506) id PAA04083; Sun, 25 Sep 1994 15:39:51 -0400 Via: uk.ac.york.vax; Sun, 25 Sep 1994 20:27:04 +0100 Date: Sun, 25 Sep 94 20:36 BST From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" To: CHEMISTRY Subject: Molecular Volume Calculations Message-ID: <"leeman.yor.131:25.08.94.19.27.05"@york.ac.uk> Dear netters, Does anyone have a code that can calculate molecular volumes, given the atomic coordinates (polar or cartesian), in particular for organo-metallics? Or is there a public domain code available for this, in which case, where? Hopefully, John Waite (CHEM8@VAX.YORK.AC.UK) From CHEM8@vax.york.ac.uk Sun Sep 25 16:20:48 1994 Received: from leeman.york.ac.uk for CHEM8@vax.york.ac.uk by www.ccl.net (8.6.9/930601.1506) id PAA04119; Sun, 25 Sep 1994 15:51:13 -0400 Via: uk.ac.york.vax; Sun, 25 Sep 1994 20:38:25 +0100 Date: Sun, 25 Sep 94 20:47 BST From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" To: CHEMISTRY Subject: Vector Coupling Coefficients required Message-ID: <"leeman.yor.247:25.08.94.19.38.27"@york.ac.uk> Dear netters, Does anyone have a computer-readable list or code that produces the ground state (and maybe low-lying excited states) Vector Coupling Coefficients for atoms, including the Transition metals, given the atomic number (or atomic symbol) and the required state? Or where such numbers are available in the public domain? Hopefully, John Waite (CHEM8@VAX.YORK.AC.UK) From feng@lisboa.ks.uiuc.edu Sun Sep 25 16:36:24 1994 Received: from lisboa.ks.uiuc.edu for feng@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id PAA04129; Sun, 25 Sep 1994 15:54:50 -0400 Received: from leipzig by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA22528; Sun, 25 Sep 94 14:55:54 -0500 From: Zhou Feng Message-Id: <9409251955.AA22528@lisboa.ks.uiuc.edu> Received: by leipzig.ks.uiuc.edu (NX5.67d/NX3.0X) id AA22458; Sun, 25 Sep 94 14:55:53 -0500 Date: Sun, 25 Sep 94 14:55:53 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: gaussian charge calculation Reply-To: feng@lisboa.ks.uiuc.edu Dear all: We have performed a charge calculation using the program GAUSSIAN92 (6-31G, AM1), the charges calculated seems somewhat larger than the charges given in commerical packages such as CHARMm. Can anybody tell me is that a convention to rescale the charges given by GAUSSIAN to compare with other programs such as MOPAC? What should be the scaling factor? Thank you. --- Feng Zhou +-------------------------------------------------------------------- |Theoretical Biophysics feng@lisboa.ks.uiuc.edu |University of Illinois Tel: (217)-244-1612 |3121 Beckman Institute Fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok +--------------------------------------------------------------------