Subject: atomic calculations with QZ of Thakkar & al.

From: Jiri Czernek <[email-masked]>
Date: Wed, 13 Mar 1996 13:35:08 +0100 (MET)

Dear Netters ,

For H, C, N, O and F I wanted to use Quadruple Zeta basis set described in

A.J. Thakkar, T. Koga, M. Saito, and R.E. Hoffmeyer  "Double and Quadruple Zeta 
Contracted Gaussian Basis Sets for Hydrogen through Neon", Int. J. of Quantum
Chemistry: Quantum Chemistry Symposium _27_, 343-354 (1993) .

I typed in the exponents and contraction coefficients from tables in the
article. I'm aware of, and afraid of, possible typos in my input file and/or in
the publication. To test against them I ran atomic calculations using 
GAUSSIAN94 .
( # ROHF/Gen Geom=Coord SCF=InCore SCF=Conver=8, and tried both Guess=Huckel andCore, and also SCF=VeryTightLinEq, but the results were the same in all cases)

For carbon 3P and nitrogen 4S I obtained THE SAME values like given in the
article (-37.688422 and -54.400602 respectively). For fluorine 2P I obtained 
HIGHER energy (-99.407251 instead of -99.408490) so I thought it was due to
some error in the input of basis set.

BUT for oxygen 3P I obtained LOWER energy (-74.810794 vs -74.808842), even
LOWER THAN HF-LIMIT (which is reported to be -74.809398) !

I'm a novice in the field of ab initio calculations so most probably I made
some trivial mistake. Please help me!

                                                    Cordially ,
                                                       George