Re: BIG AB INITIO JOBS

["Dr. James Brown" <jbrown (+ at +) indigo17.carb.nist.gov>]

 On Feb 19, 12:17pm, E. Lewars wrote:
 > Subject: CCL:BIG AB INITIO JOBS
 > (1) MP2(FC)/6-311G** (312 basis funtions) on  C6H5-C:::C-C6H5: S. Saebo and
 >     J. Almlof et al, THEOCHEM 59, 361 (1989).
 A study of glucose by us in JACS coming out soon had 348 basis functions.
  Another on glucose conformers by Truhlar and coworkers to be published in
 Carbohydrate Research included 624 basis functions.  As far as
 reliability...it's difficult to tell since there's not much data on glucose in
 the gas phase.
 James