Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TLDR
In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.Abstract:
A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.read more
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A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
TL;DR: In this paper, the tensor approach is applied to formulate theories of electron correlation in nonorthogonal basis sets, and the resulting equations are manifestly invariant to non-orthogonally basis transformations.
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Cheap and Near Exact CASSCF with Large Active Spaces
TL;DR: The recently developed Heat-bath Configuration Interaction algorithm is used as an efficient active space solver to perform multiconfiguration self-consistent field calculations (HCISCF) with large active spaces and is used to study the electronic structure of butadiene, pentacene, and Fe-porphyrin.
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Møller-Plesset (MP2) perturbation theory for large molecules
TL;DR: A novel formulation of MP2 theory is presented which starts from the Laplace transform MP2 ansatz, and subsequently moves from a molecular orbital (MO) representation to an atomic orbital (AO) representation, and the new formulation is denoted AO-MP2.
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Non-iterative local second order Møller–Plesset theory
TL;DR: In this paper, the second order Moller-Plesset perturbation theory (MP2) is formulated in terms of atom-centred occupied and virtual orbitals, and a new parameter-free atoms-in-molecules local approximation is employed to reduce the cost of the calculation to cubic scaling.
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Interaction of Hydrogen with MOF-5
Silvia Bordiga,Jenny G. Vitillo,Gabriele Ricchiardi,Laura Regli,Donato Cocina,Adriano Zecchina,Bjørnar Arstad,Morten Bjørgen,Jasmina Hafizovic,Karl Petter Lillerud +9 more
TL;DR: The IR spectroscopy of adsorbed H2 performed at 15 K and ab initio calculations show that the adsorptive properties of this material are mainly due to dispersive interactions with the internal wall structure and to weak electrostatic forces associated with O13Zn4 clusters.