From chemistry-request@server.ccl.net Mon Feb 10 10:46:42 2003 Received: from mailshell.com ([209.157.66.231]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1AFkgI22871 for ; Mon, 10 Feb 2003 10:46:42 -0500 Received: (qmail 31276 invoked by uid 99); 10 Feb 2003 15:46:40 -0000 Message-ID: <1044892000.3e47c96083d73@www.mailshell.com> Date: Mon, 10 Feb 2003 07:46:40 -0800 X-Priority: 3 (Normal) From: To: chemistry@ccl.net Subject: SUMMARY Re: CCL:external basis sets in GAMESS In-Reply-To: <001a01c2cdaa$04ca5ae0$0201a8c0@hppav> MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 8bit User-Agent: Mailshell.com Firts, thanks to all the people who helped me with this problem! It turned out that my final stumbling block in the way of defining the external basis sets was the sometimes unexpected pickiness of GAMESS for formatting its $DATA input (exacerbated by the cryptic nature of some error messages). Specifically, there MUST be a blank line before the closing $END, after the last line of basis set definitions! Other important things to keep in mind: you cannot specify external basis set in $data with coord = CART, ZMT, or ZMTMPC. Use coord=UNIQUE instead! Also, there seems to be no way in pcGAMESS to read basis sets from an external file (defined by EXTBAS, as per the latest GAMESS-US manual): the program doesn't recognize the required EXTFIL flag as a valid keyword in $BASIS! In other words, pasting into $DATA should be applied instead (even though the error message upon trying other than coord=UNIQUE tells "SPECIFY THE BASIS SET WITH $BASIS")... In any event, the most useful part of the error messages DID apply, i.e.: WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. Thanks to the example input supplied by Jim Kress I found out that it is possible to run MP4 in pcGAMESS (despite what its doc says). This of course brings up the question whether anyone knows of a more up-to-date description of what pcGAMESS can actually do - apparently, its somewhere between what its own manual says and what the GAMESS-US docs describe ;- Jim Kress Alex. A. Granovsky -- Zoli Fekete _______________________________________________________ The FREE service that prevents junk email http://www.mailshell.com