[no subject]

From: "Unknown" <chemistry-request;at;ccl.net>
Whoops.  In the mail I sent you earlier, I said we had tried G2 on
 quinone energies.  That was a bit wrong.  We sis try it, but did not
 have the computing resources to complete the jobs (which includes
 an 8 processor IBM/SP2 with 512MB/processor).
 The method that we did use and get poor results from was the CBS-4
 calculation.  Sorry about the confusion.
 Anthony Grafton
 Department of Chemistry
 University of Oklahoma
 --
 From: "Frederick R. Bennett" <bennett;at;ubeclu.unibe.ch>
 Subject: CCL:G:G2 with reduced basis sets
 Hi,
    someone was asking about attempting G2 calculations with reduced basis
 sets. Well I found a paper addressing this issue exactly
  Gaussian-2 (G2) theory: Reduced basis set requirements, Curtis, Redfern,
 Smith,  and Radom: JCP, 104 (13) 5184
 Hope this helps
 Ciao
 ===============================================================================
                     Frederick R. Bennett
  Papernet Address:  Institut Fur anorganische, analytische
                     und physikalische Chemie
                     Freiestrasse 3
                     CH-3000 Bern 9
                     Switzerland
  Mouthnet Address:  [41] (031) 631 4231
  Faxnet Address     [41] (031) 631 3994
  Internet Address:  bennett;at;ubeclu.unibe.ch
 ===============================================================================
 From: Anthony P Scott <Anthony.Scott;at;anu.edu.au>
 (also thanks to James W Gauld <jgauld;at;rsc.anu.edu.au>)
 Jeremy,
 I understand that James has already sent you two references for the
 G2(MP2,SVP) method.
 Here are the two leading references for G2(MP2,SVP).
 Smith, B. J. and Radom, L. J. Phys. Chem. 99 (1995) 6468.
         - where it is first introduced
 Curtiss, L. A., Redfern, P. C., Smith, B. J. and Radom, L. J. Chem. Phys.
 104 (1996) 5148.
         - a detailed description of G2(MP2,SVP), including the new HLC to
 use.
 In your email you didn't say why the qcisd(t)/6-311g** calculataions are
 not possible.
 Is it disk space or cpu time that limits you?
 If you are trying to do these calculations with Gaussian you are really
 beating your head against a brick wall. Two other programs are
 substantially more efficient that G94 for these type of calculations.
 Molpro96 ( limited to closed shell however) or ACES2 will result in
 (usually) much better cpu times that G94. They both make explicit use of
 symmetry, however ACES2 in C1 symmetry will often take longer than gaussian!!
 If it is disk space that is the problem then try to get more!
 Hope this is of some use.
 Kind Regards,
 Tony
 --