Subject: (Gaussian) any basis function for ab initio Hartree-Fock calculation could highly reduce the computation time?

From: "Kiniu WONG Kin-Yiu" <[email-masked]>
Date: Mon, 25 Sep 2000 13:23:43 +0800

Dear all,

    Since the molecules I'm now investigating needs huge computational
power, and my group still want to use ab initio Hartree-Fock caluclation to
compute it, now I'm using the basis function 6-31G(d), so is there another
basis function which could reduce the CPU time but its accuracy is still
comparable with that of 6-31G(d)??

    Recently, I've found there are ECP basis functions, such as CEP-31G,
CEP-121G and LanL2DZ etc,  could highly reduce the CPU time, but my question
is whether they are accurate? Anyone has used them before? Do they give
satisfactory results? What are the main differences between all theses ECP
functions? Moreover, the most important is: Which ECP basis function is the
best overall?? Thanks.

Regards,
Kiniu WONG Kin-Yiu
Undergraduate student
Department of Physics
The Chinese University of Hong Kong
Email: [email-masked]  or  [email-masked]