Subject: SUMMARY Re: CCL:external basis sets in GAMESS

From: <[email-masked]>
Date: Mon, 10 Feb 2003 07:46:40 -0800

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 ;-<?!

 My grateful appreciation goes to those who contributed to these findings 
(both via email and with their online resources):
 Damian G. Allis <http://www.damianallis.com/gamessextbasis.html>
 Jim Kress <http://kressworks.com/Research/Research_Index.html>
 Alex. A. Granovsky <http://classic.chem.msu.su/gran/gamess/index.html>

--
 Zoli Fekete

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