Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program

Nakajima, Yuya; Seino, Junji; Schmidt, Michael W.; Nakai, Hiromi

doi:10.2477/jccj.2016-0029

Cited by 6 publications

(3 citation statements)

References 14 publications

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“…Regarding relativistic treatment, one and two-particle IOTC schemes with/without LUT were implemented in the GAMESS program package. , The DC method with the one-particle IOTC scheme with LUT at the SF level is available for energy and geometry optimization calculations. The SF relativistic methods in GAMESS are connected with DC, such as DC-HF, DFT, MP, and CC methods.…”

Section: Methodsmentioning

confidence: 99%

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

et al. 2023

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Fragmentation and embedding schemes are of great importance when applying quantum-chemical calculations to more complex and attractive targets. The divide-and-conquer (DC)-based quantum-chemical model is a fragmentation scheme that can be connected to embedding schemes. This feature article explains several DC-based schemes developed by the authors over the last two decades, which was inspired by the pioneering study of DC self-consistent field (SCF) method by Yang and Lee (J. Chem. Phys. 1995, 103, 5674−5678). First, the theoretical aspects of the DC-based SCF, electron correlation, excited-state, and nuclear orbital methods are described, followed by the two-component relativistic theory, quantummechanical molecular dynamics simulation, and the introduction of three programs, including DC-based schemes. Illustrative applications confirmed the accuracy and feasibility of the DC-based schemes.

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Section: Methodsmentioning

confidence: 99%

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

et al. 2023

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“…The analytical gradients of NR, SF‐IODKH/NR, SF‐LUT‐IODKH/NR, and SD‐LUT‐IODKH/NR, as well as the numerical gradients for all of the Hamiltonians, are available in RAQET. The LUT analytical scheme is the default option for the calculations because it requires considerably less computational time than conventional 2c relativistic Hamiltonians with similar accuracy. For wavefunctions and DFT, the analytical gradients of RHF, RDFT, UHF, UDFT, RMP2, and GHF have been implemented.…”

Section: Basic Run Typesmentioning

confidence: 99%

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

et al. 2018

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The Relativistic And Quantum Electronic Theory (RAQET) program is a new software package, which is designed for large‐scale two‐component relativistic quantum chemical (QC) calculations. The package includes several efficient schemes and algorithms for calculations involving large molecules which contain heavy elements in accurate relativistic formalisms. These calculations can be carried out in terms of the two‐component relativistic Hamiltonian, wavefunction theory, density functional theory, core potential scheme, and evaluation of electron repulsion integrals. Furthermore, several techniques, which have frequently been used in non‐relativistic QC calculations, have been customized for relativistic calculations. This article introduces the brief theories and capabilities of RAQET with several calculation examples. © 2018 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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“…In our group, accurate and efficient relativistic methods based on the infinite-order two-component (IOTC) method [1] with the local unitary transformation (LUT) [2][3][4], have been developed. Especially, we implemented the one-electron (1e) LUT-IOTC method for energy [2] and analytical energy gradient [5] calculations into the public version of GAMESS program package [6,7]. The GAMESS documentation explains that the LUT-IOTC method is the fastest and most numerically reliable scalar relativistic method in the program.…”

Section: Introductionmentioning

confidence: 99%

Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program

Takashima

Seino

Nakai

2020

J. Comput. Chem. Jpn.

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We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the infinite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element confirmed the accuracies and efficiencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one-and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.

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Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program

Cited by 6 publications

References 14 publications

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program

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