Subject: AO based DFT codes

From: [email-masked]
Date: Wed, 13 Jul 1994 13:58:37 +0000 (O)

Dear Suter:

1) I have the DeFT code but I did not use it yet.

2) From its manual and sample input and output it has many disadvantages.

   a) It dose not use the standard basis sets to make a comparison with the 
      calculations at the SCF and MP2 levels. 
   
   b) It dose not print the force fields and calculation of vibrational 
      frequencies of isotopmers will require a separate job! which is 
      definitaly a big disadvantage.
 
   c) It dose not allow to use the symmetry explicitly.

3) I think the code from cadpac would be much better. I think the paper of 
   amos  JPC, 1993 97, 4392  ( I hope I got the page number correct) will 
   explain the advantages an the facilities of the DFT code implemented in 
   the CADPAC program. We are tring to get the new version of the CADPAC 
   program for this reason.

Adel El-Azhary 
Cairo University