# Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

@article{Nakatsuji2015SolvingTS, title={Solving the Schr{\"o}dinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.}, author={H. Nakatsuji and H. Nakashima}, journal={The Journal of chemical physics}, year={2015}, volume={142 19}, pages={ 194101 } }

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an… Expand

#### 10 Citations

Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules.

- Chemistry, Medicine
- The Journal of chemical physics
- 2018

From the high accuracy and the constant stability of the results, the present methodology seems to provide a useful tool for solving the SE of atoms and molecules. Expand

Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms.

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This paper shows the atomic applications of the CFT and the FC-CFT, and aims to construct an exact wave function theory that is useful not only quantitatively but also conceptually. Expand

Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory.

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- The Journal of chemical physics
- 2018

A theory that designs the wave function to reflect the structure of the chemical formula, referred to as free-complement chemical-formula theory (FC-CFT), which is expected to describe efficiently the solution of the SE by the above reason and is an advanced theory of CFT. Expand

Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry.

- Medicine, Chemistry
- Physical chemistry chemical physics : PCCP
- 2019

The Schrödinger equation of hydrogen molecules was solved essentially exactly and systematically for calculating the potential energy curves of the electronic ground and excited states of the 1Σg, 1 Σu, 3Σ g, and3Σu symmetries, and the vibrational energy levels associated with all the electronic states were calculated. Expand

Solving the Schrödinger equation of hydrogen molecule with the free complement-local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ.

- Physics, Medicine
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- 2018

The FC-LSE method has succeeded to perform the comprehensive studies of the H2 molecule from the ground to excited states belonging up to higher angular momentum symmetries and from equilibriums to dissociation limits with almost satisfying spectroscopic accuracy. Expand

Many-Fermion Wave Functions: Structure and Examples

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- 2020

Many-fermion Hilbert space has the algebraic structure of a free module generated by a finite number of antisymmetric functions called shapes. Physically, each shape is a many-body vacuum, whose… Expand

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2.

- Physics, Medicine
- The Journal of chemical physics
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The usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths is discussed. Expand

Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces

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Abstract This investigation combines the concept of the seniority number Ω (defined as the total number of singly occupied orbitals in a determinant) with the energy renormalization group (ERG)… Expand

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