Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System.

Gianinetti, E.; Vandoni, Ida; Famulari, Antonino; Raimondi, Mario

doi:10.1016/s0065-3276(08)60191-4

Cited by 67 publications

(74 citation statements)

References 12 publications

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“…van der Waals attraction, hydrogen-bond, etc) are often of the same order of magnitude as the basis set superposition error (BSSE). In this context, the SCF-MI method (Self consistent Field for Molecular Interactions) [81][82][83][84] aims at avoiding the BSSE in an a priori fashion. As this ab initio method deals with nonorthogonal orbitals, it can be considered as a VB-type method.…”

Section: Vb Methods Specifically Devised For Weak Interactionsmentioning

confidence: 99%

A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins to offer a sound and attractive alternative to Molecular Orbital theory. This review aims at summarizing the most important developments of ab initio valence bond methods during the last two or three decades, and is primarily devoted to a description of what the various methods can actually achieve within their specific scopes and limitations. Key available softwares are surveyed.

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Section: Vb Methods Specifically Devised For Weak Interactionsmentioning

confidence: 99%

A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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“…103,104–115 In line with the conventional VB ideas, we have developed a block-localized wave function (BLW) method where each BLW corresponds to a unique Lewis structure, or an electron-localized diabatic state. 66,67,72,75 The fundamental assumption in the BLW method is that the total electrons and primitive basis functions can be divided into subgroups called blocks or fragments.…”

Section: Theorymentioning

confidence: 99%

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Bao

Gao

2011

Phys. Chem. Chem. Phys.

216

301

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An interaction energy decomposition analysis method based on the block-localized wavefunction (BLW-ED) approach is described. The first main feature of the BLW-ED method is that it combines concepts of valence bond and molecular orbital theories such that the intermediate and physically intuitive electron-localized states are variationally optimized by self-consistent field calculations. Furthermore, the block-localization scheme can be used both in wave function theory and in density functional theory, providing a useful tool to gain insights on intermolecular interactions that would otherwise be difficult to obtain using the delocalized Kohn–Sham DFT. These features allow broad applications of the BLW method to energy decomposition (BLW-ED) analysis for intermolecular interactions. In this perspective, we outline theoretical aspects of the BLW-ED method, and illustrate its applications in hydrogen-bonding and π–cation intermolecular interactions as well as metal–carbonyl complexes. Future prospects on the development of a multistate density functional theory (MSDFT) are presented, making use of block-localized electronic states as the basis configurations.

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“…[21][22][23][24][25] The set of equations for LP MO is reformulated in a more transparent form using the projection operators than those of "self-consistent field MO for molecular interaction (SCF MI)" of Gianinetti and his co-workers. 26,27 In the recent papers, 28,29 we demonstrate that the LP MO energy corrected by the third order single excitation perturbation theory (3SPT) is close to the CP corrected HF energy, in particular, when the augmented basis sets are used. For smaller basis sets, by removing some of the excited MOs, 28 or by modifying the related matrix elements in the perturbation calculations, 29 the 3SPT can be used in place of the time-consuming CP procedure in estimating the interaction energy of large clusters.…”

Section: Introductionmentioning

confidence: 77%

Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

Iwata

2011

The Journal of Chemical Physics

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The dispersion terms are evaluated with the perturbation theory based on the locally projected molecular orbitals. A series of model systems, including some of the S22 set, is examined, and the calculated binding energies are compared with the published results. The basis set dependence is also examined. The dispersion energy correction is evaluated by taking into account the double excitations only of the dispersion type electron configurations and is added to the 3rd order single excitation perturbation energy, which is a good approximation to the counterpoise (CP) corrected Hartree-Fock (HF) binding energy. The procedure is the approximate "CP corrected HF + D" method. It ensures that the evaluated binding energy is approximately free of the basis set superposition error without the CP procedure. If the augmented basis functions are used, the evaluated binding energies for the predominantly dispersion-bound systems, such as rare gas dimers and halogen bonded clusters, agree with those of the reference calculations within 1 kcal mol(-1) (4 kJ mol(-1)). The limitation of the present method is also discussed.

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Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System.

Cited by 67 publications

References 12 publications

A survey of recent developments in ab initio valence bond theory

A survey of recent developments in ab initio valence bond theory

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

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