From djh@ccl.net Thu Dec 8 13:14:23 1994 Received: from xipe.ccl.net for djh@ccl.net by www.ccl.net (8.6.9/930601.1506) id LAA11300; Thu, 8 Dec 1994 11:27:18 -0500 From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.9/920428.1525) id LAA01270; Thu, 8 Dec 1994 11:27:16 -0500 Date: Thu, 8 Dec 1994 11:27:16 -0500 Message-Id: <199412081627.LAA01270@xipe.ccl.net> To: chemistry@ccl.net Subject: Open shell singlets follow-up Content-Length: 955 I posted a question recently about problems running open shell singlets in Gamess using GVB. Nikita Matsunaga of Iowa State suggested doing the same calculation via MCSCF. That's something I'll be doing later, but for now I'd still like a Fock matrix approach. To that end I've found that Cadpac has an excellent and easy-to-use Generalized SCF. For a particular system I'm interested in, Mo2- (formate)4 complex, the 1A1g RHF run with 156 basis functions took 59 seconds on our Cray, the 1A2u open shell singlet run, starting with the RHF orbitals, took 438 seconds. Cadpac's GRHF also handles 2E states very well, starting from the appropriate cation or anion orbitals. Analytic 1st and 2nd derivatives are available for GRHF. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby)