Intracule functional models. IV. Basis set effects

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Intracule functional models. IV. Basis set effects.

We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and t...

متن کامل

Intracule functional models

1926 marked the beginning of a radically new chapter in the history of chemistry, for the advent of the Schrödinger equation finally transformed chemistry into a calculable science. The problem, of course, was the inordinate complexity of the equation for all but the simplest of atomic and molecular systems and the discipline of Quantum Chemistry may be usefully characterised as the development...

متن کامل

Intracule functional models. II. Analytically integrable kernels.

We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we have considered previously; ease of implementation, computational efficiency, and numerical stability. We show that even the simplest member of the class yields reasonable estima...

متن کامل

Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...

متن کامل

Intracule Functional Theory

Density functional theory (DFT) has become the most popular by far of the panoply of methods in quantum chemistry and the reason for this is simple. Where other schemes had become bogged down in mindnumbingly expensive and detailed treatments of the electron correlation problem, DFT simply shrugged, pointed at the Hohenberg–Kohn theorem, and asserted that the correlation energy can be written a...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2009

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.3122422