共查询到20条相似文献，搜索用时 0 毫秒
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Feiwu Chen E. R. Davidson Suehiro Iwata 《International journal of quantum chemistry》2002,86(3):256-264
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A new multireference perturbation series is derived based on the Rayleigh–Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller–Plesset perturbation theory. It is demonstrated numerically that the present multireference second‐ and third‐order energies are size extensive by two types of supermolecules composed of H2 and BH monomers. Spectroscopic constants of as well as the ground state energies of H2O, NH2, and CH2 at three bond lengths have been calculated with the second multireference perturbation theory. The dissociation behaviors of CH4 and HF have also been investigated. Comparisons with other approximate theoretical models as well as the experimental data have been carried out to show their relative performances. © 2013 Wiley Periodicals, Inc. 相似文献
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Christian Brouder Gérard H.E. Duchamp Frédéric Patras Gábor Z. Tóth 《International journal of quantum chemistry》2012,112(10):2256-2266
We describe the first representation of the general term of the Rayleigh‐Schrödinger series for quasidegenerate systems. Each term of the series is represented by a tree and there is a straightforward relation between the tree and the analytical expression of the corresponding term. The combinatorial and graphical techniques used in the proof of the series expansion allow us to derive various resummation formulas of the series. A relation with several combinatorial objects used for special cases (degenerate or non‐degenerate systems) is established. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
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Khaled Bodoor Jacek Kobus John Morrison 《International journal of quantum chemistry》2015,115(14):868-874
It has been well‐documented that about 90% of the total correlation energy of atomic systems can be obtained by solving so‐called pair equations. For atoms, this approach requires solving partial differential equations (PDE) in two variables. In case of a diatomic molecule, we face devising a method for treating PDEs in five variables. This article shows how a well‐established finite difference method used to solve Hartree–Fock equations for diatomic molecules can be extended to solve numerically a model two‐electron Schrödinger equation for such systems. We show that using less than 100 grid points in each variable, it is possible to obtain the total energy of the helium atom and hydrogen molecule with a chemical accuracy and the S energy of the helium atom and hydride ion as accurately as the best results available. © 2015 Wiley Periodicals, Inc. 相似文献
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C. Valdemoro L. M. Tel E. Pérez‐Romero D. R. Alcoba 《International journal of quantum chemistry》2008,108(6):1090-1096
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Igor Bartashevich 《International journal of quantum chemistry》2008,108(2):272-278
The new connected‐moments polynomial approach (CMP) is developed for evaluation of Hamiltonian eigenvalues. It is based on properties of specially designed polynomial and does not use any basis set and variational procedure. Like all the methods based on hamiltonain moments knowledge, the CMP is conceptually simple but is less tedious and is usually convergent even for very “crude” trial functions. This method is applicable not only to the ground state energy calculation but also to the excited states. The formalism is presented in two modifications: non‐local (integral) and local (integral‐free) ones. An accuracy of both versions is illustrated by numerical examples of Hamiltonian eigenvalues calculations for harmonic and anharmonic oscillators. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 相似文献
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The structure of benzoic acid as monomer was studied by semiempirical, ab initio, and density functional methods using several basis sets. The performance of these methods in calculating and describing the vibrational frequencies of benzoic acid and several derivatives was determined. The cyclic dimer form of benzoic acid was also reproduced. Two new procedures of scaling the frequencies were presented. For the ring modes, specific scale equations and scale factors were used from benzene molecule. For the carboxylic group, scaling equations and specific scale factors at different levels were also determined to be used in benzoic acid derivatives. A reassignment of several bands was done. A comparison of the cost/effective method and procedure of scaling was carried out. A significant reduction of the error in the predicted frequencies was obtained over the one‐factor standard scaling procedure. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 相似文献
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Jan Franz 《International journal of quantum chemistry》2006,106(4):773-786
This work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order interaction space using a multi‐partitioning of the Hamiltonian based on multi‐reference Møller–Plesset second‐order perturbation theory. The corresponding zeroth‐order Hamiltonians are nondiagonal. To reduce the computational effort that arises from the nondiagonal generalized Fock operator, a selection procedure is used that divides the configurations of the first‐order interaction space into two sets based on the strength of the interaction with the reference space. In the weaker interacting set, only the projected diagonal part of the zeroth‐order Hamiltonian is taken into account. The justification of the approach is demonstrated in two examples: the mixing of valence Rydberg states in ethylene, and the avoided crossing of neutral and ionic potential curves in LiF. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
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Axel Schulze‐Halberg E. Zamora‐Gallardo J. J. Peña 《International journal of quantum chemistry》2009,109(7):1464-1471