Subject: large scale SCF calculation

From: [email-masked] (Hajime Takashima)
Date: Tue, 25 Mar 1997 18:21:13 +0900

Dear CCLers,

I am looking for a SCF calculation with more than 1000 
basis functions.  Does anyone know references?

Thanks in advance.

Hajime Takashima
Molecular Science Lab.
Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd.
[email-masked]

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From: Matt Challacombe <[email-masked]>
Date: Tue, 25 Mar 1997 08:34:21 -0600 (CST)

Dear Hajime and CCLers,

We have recently completed very large Hartree-Fock calculations
on charybdotoxin and a monomer of the P53 teramerization domain.
At the RHF/3-21G level of theory and with 698 atoms, the P53
calculation involved 3836 basis functions, achieved a precision of
1 microhartree, and was carried out on an IBM RS6000 model 590
with 512 MB RAM.  You can find further details of these
calculations on JCPExpress at http://jcp.uchicago.edu/008713/
and http://jcp.uchicago.edu/026722/.

I believe this is the largest non-empirical HF calculation of
C1 symmetry carried out with rigorous methods.  I would like to
hear accounts of larger calculations (HF or DFT), including those 
achieved with parallel technologies.

Sincerely, Matt

           Dr. Matt Challacombe 
           [email-masked]