From chemistry-request@server.ccl.net Mon Aug 23 13:30:55 1999 Received: from emu.thchem.ox.ac.uk (emu.thchem.ox.ac.uk [163.1.26.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA16272 for ; Mon, 23 Aug 1999 13:30:55 -0400 Received: from localhost (xgwang@localhost) by emu.thchem.ox.ac.uk (8.8.7/8.8.7) with ESMTP id SAA17607 for ; Mon, 23 Aug 1999 18:06:30 +0100 Date: Mon, 23 Aug 1999 18:06:30 +0100 (BST) From: Xiaogang Wang To: chemistry@server.ccl.net Subject: g94w under windows 98, remedy? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, CCLers, It is known that g94w can not run on windows 98. But I am wondering if there exists a sort of "patch" file which can let g94w run on windows 98? thanks Xiaogang ------------------------------------------------------- Xiaogang Wang Physical and Theoretical Chemistry Laboratory University of Oxford | Tel: 44-1865-275159(O), 44-1865-711623(H) South Parks Road | Fax: 44-1865-275400 Oxford OX1 3QZ | Email:xgwang@emu.thchem.ox.ac.uk UK ------------------------------------------------------- From chemistry-request@server.ccl.net Mon Aug 23 15:36:22 1999 Received: from neon.chem.ucla.edu (neon.chem.ucla.edu [128.97.35.251]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA16764 for ; Mon, 23 Aug 1999 15:36:21 -0400 Received: from localhost (kuwata@localhost) by neon.chem.ucla.edu (8.8.0/8.8.0) with SMTP id MAA09756 for ; Mon, 23 Aug 1999 12:38:26 -0700 (PDT) X-Authentication-Warning: neon.chem.ucla.edu: kuwata owned process doing -bs Date: Mon, 23 Aug 1999 12:38:25 -0700 (PDT) From: Keith Kuwata Reply-To: Keith Kuwata To: chemistry@server.ccl.net Subject: MRCI via MOLCAS 4.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have gotten around the 300-vertex limit in attempting MRCI calculations. I have been successful with MRCI calculations with up to 3 reference configurations. But when I try 6, as this guga.input file shows... &GUGA &END Electrons 23 Spin 2 *Symmetry * 4 Inactive 9 Active 5 Reference 6 5 21200 21020 21002 01220 01211 01202 End of Input GUGA runs without incident, but MRCI crashes thus: ------------------------------------------------------------ MR SDCI CALCULATION. ------------------------------------------------------------ CONVERGENCE STATISTICS: ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT Error in IJKL IVL. STOP 20 Any idea what is wrong? Thanks for the help, Keith Kuwata