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Journal Articles

Gaussian functions with odd power of r produced by the free complement theory

Yusaku I. Kurokawa, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024103 (2023)
https://doi.org/10.1063/5.0155105
Published: July 2023
View articletitled, Gaussian functions with odd power of r produced by the free complement theory
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Journal Articles

Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results

Hiroshi Nakatsuji, Hiroyuki Nakashima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094109 (2022)
https://doi.org/10.1063/5.0101315
Published: September 2022
View articletitled, Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results
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Includes: Supplementary data
Journal Articles

Accurate scaling functions of the scaled Schrödinger equation

Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014113 (2022)
https://doi.org/10.1063/5.0077495
Published: January 2022
View articletitled, Accurate scaling functions of the scaled Schrödinger equation
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Journal Articles

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

Hiroshi Nakatsuji, Hiroyuki Nakashima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 044105 (2019)
https://doi.org/10.1063/1.5065565
Published: January 2019
View articletitled, 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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Journal Articles

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

Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 244116 (2018)
https://doi.org/10.1063/1.5060659
Published: December 2018
View articletitled, 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
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Includes: Supplementary data
Journal Articles

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

Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114106 (2018)
https://doi.org/10.1063/1.5040377
Published: September 2018
View articletitled, Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules
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Journal Articles

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

Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114105 (2018)
https://doi.org/10.1063/1.5040376
Published: September 2018
View articletitled, Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory
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Journal Articles

Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion

Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1790, 020017 (2016)
https://doi.org/10.1063/1.4968643
Published: December 2016
View articletitled, Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion
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Journal Articles

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

Hiroshi Nakatsuji, Hiroyuki Nakashima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 194101 (2015)
https://doi.org/10.1063/1.4919843
Published: May 2015
View articletitled, Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory
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Journal Articles

Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features

Hiroshi Nakatsuji, Hiroyuki Nakashima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 084117 (2015)
https://doi.org/10.1063/1.4909520
Published: February 2015
View articletitled, Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features
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Journal Articles

General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems

Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 214103 (2014)
https://doi.org/10.1063/1.4879266
Published: June 2014
View articletitled, General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems
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Journal Articles

Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method

Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 074105 (2013)
https://doi.org/10.1063/1.4818161
Published: August 2013
View articletitled, Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method
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Journal Articles

General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systems

Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 044114 (2013)
https://doi.org/10.1063/1.4816281
Published: July 2013
View articletitled, General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systems
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Journal Articles

Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method

Hiroyuki Nakashima, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 044112 (2013)
https://doi.org/10.1063/1.4815821
Published: July 2013
View articletitled, Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method
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Journal Articles

Electronic structure and optical properties of conjugated molecules: SAC-CI study

Masahiro Ehara, Biswajit Saha, Potjaman Poolmee, Malinee Promkatkaew, Supa Hannongbua, Yun-peng Lu, Hiroshi Nakatsuji
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1504, 279–290 (2012)
https://doi.org/10.1063/1.4771722
Published: December 2012
View articletitled, Electronic structure and optical properties of conjugated molecules: SAC-CI study
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Journal Articles

Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted cluster–configuration interaction study

Hiroyuki Nakashima, Tadamasa Shida, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 214306 (2012)
https://doi.org/10.1063/1.4722335
Published: June 2012
View articletitled, Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted cluster–configuration interaction study
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Includes: Supplementary data
Journal Articles

Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster–configuration interaction method. I. HAX-type molecules

Masahiro Ehara, Fumito Oyagi, Yoko Abe, Ryoichi Fukuda, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 044316 (2011)
https://doi.org/10.1063/1.3617233
Published: July 2011
View articletitled, Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster–configuration interaction method. I. HAX-type molecules
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Includes: Supplementary data
Journal Articles

Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

Ryoichi Fukuda, Masahiro Ehara, Hiroshi Nakatsuji, Roberto Cammi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 104109 (2011)
https://doi.org/10.1063/1.3562211
Published: March 2011
View articletitled, Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model
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Journal Articles

Excited states and electronic spectra of extended tetraazaporphyrins

Ryoichi Fukuda, Masahiro Ehara, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 144316 (2010)
https://doi.org/10.1063/1.3491026
Published: October 2010
View articletitled, Excited states and electronic spectra of extended tetraazaporphyrins
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Journal Articles

Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution

Roberto Cammi, Ryoichi Fukuda, Masahiro Ehara, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 024104 (2010)
https://doi.org/10.1063/1.3456540
Published: July 2010
View articletitled, Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution
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