Intracule functional models
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چکیده
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 and application of methods for reducing that complexity to tractable levels. Soon after Schrödinger’s seminal publications, Hartree recognized that most of the difficulties associated with the Schrödinger equation for a general many-electron system can be avoided if its wavefunction is approximated by a product
منابع مشابه
Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum spacew
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of ...
متن کاملIntracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space.
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of ...
متن کاملIntracule 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 کاملIntracule 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 کاملIntracule 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...
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تاریخ انتشار 2011