Subject: AO based DFT codes

From: [email-masked] (Yoshihisa Inoue)
Date: Sat, 16 Jul 94 11:18:39 JST

Dear Prof. Suter. 

(i) Is this list complete, which program should be addeed?
DGauss, and I do not know about Prof. Ziegler's program.

(ii) What program are you using, what is your experience
      with it. how fast, how userfriendly and how stable
     is your program?
DMol. DMol is very good. If you want to use Gaussian type MP2,
it will take much time, but DMol little. For example, I could
not calculate C6NH9 system using MP2 optimization with 64Mbyte
memory on IRIS/indigo2(with 10 days, I could not get even 1 cycle
optimization result), but using DNP basis sets and FINE mesh
and non-local system(they say almost same as MP2/6-31G*)
I calculated these system within 2 days on IRIS/indigo.
And the results were very good! Recently I tried C16N2H18 system
and got optimized results within 5 days using DNP/FINE/non-local.
I prefer DMol version 2.3 to version 2.3.5, but am waiting for
the new version!

Best regard,
     ____/   ___/  ___/ Yoshihisa INOUE (^_^)   the Green Cross Corp.
    /       /     /     2-25-1 Shodai-Ohtani,Hirakata,Osaka 573 JAPAN
   / _ /   /     /         tel: +81-720-56-9328
  /   /   /     /          fax: +81-720-68-9597
_____/ ____/ ____/      E-mail: [email-masked]

 For DMol