Molecular Geometry Optimization: Algorithms

Encyclopedia of Applied and Computational Mathematics ◽

10.1007/978-3-540-70529-1_274 ◽

2015 ◽

pp. 957-961

Author(s):

Stephane Redon

Keyword(s):

Optimization Algorithms ◽

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization

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Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01292 ◽

2021 ◽

Author(s):

Jae Woo Park

Keyword(s):

Configuration Interaction ◽

Adaptive Sampling ◽

Geometry Optimization ◽

Molecular Geometry ◽

Second Order ◽

Molecular Geometry Optimization ◽

Orbital Optimization

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Application of neural networks: a molecular geometry optimization study

Proceedings. Vol.1. Sixth Brazilian Symposium on Neural Networks ◽

10.1109/sbrn.2000.889760 ◽

2002 ◽

Author(s):

M.R. Lemes ◽

C.R. Zacharias ◽

A. Dal Pino

Keyword(s):

Neural Networks ◽

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization ◽

Optimization Study

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Molecular Geometry Optimization, Two-Photon Absorption and Electrochemistry of New Diphenylethylene Derivatives Linking with Benzophenone Moiety Through Ether Covalent Bond

Journal of Fluorescence ◽

10.1007/s10895-010-0720-3 ◽

2010 ◽

Vol 21 (1) ◽

pp. 327-338 ◽

Author(s):

Hongru Li ◽

Fang Gao ◽

Chunfeng Wang ◽

Jianchao Wang ◽

Shengtao Zhang

Keyword(s):

Geometry Optimization ◽

Covalent Bond ◽

Molecular Geometry ◽

Photon Absorption ◽

Two Photon Absorption ◽

Molecular Geometry Optimization

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Molecular Geometry Optimization with a Genetic Algorithm

Physical Review Letters ◽

10.1103/physrevlett.75.288 ◽

1995 ◽

Vol 75 (2) ◽

pp. 288-291 ◽

Author(s):

D. M. Deaven ◽

K. M. Ho

Keyword(s):

Genetic Algorithm ◽

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization

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The use of internal coordinates in the variable metric method of molecular geometry optimization

Journal of Molecular Structure ◽

10.1016/0022-2860(80)85188-x ◽

1980 ◽

Vol 65 ◽

pp. 163-168 ◽

Author(s):

M.B. Smirnov

Keyword(s):

Geometry Optimization ◽

Molecular Geometry ◽

Variable Metric ◽

Molecular Geometry Optimization ◽

Internal Coordinates ◽

Variable Metric Method

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Molecular Geometry Optimization, Models

Encyclopedia of Applied and Computational Mathematics ◽

10.1007/978-3-540-70529-1_239 ◽

2015 ◽

pp. 951-957 ◽

Author(s):

Gero Friesecke ◽

Florian Theil

Keyword(s):

Geometry Optimization ◽

Molecular Geometry ◽

Optimization Models ◽

Molecular Geometry Optimization

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Combining genetic algorithm and simulated annealing: a molecular geometry optimization study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)90211-1 ◽

1998 ◽

Vol 430 ◽

pp. 29-39 ◽

Author(s):

C.R. Zacharias ◽

M.R. Lemes ◽

A. Dal Pino

Keyword(s):

Genetic Algorithm ◽

Simulated Annealing ◽

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization ◽

Optimization Study

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A New Heuristic Algorithm Based on Molecular Geometry Optimization and Its Application to the Integer Factorization Problem

2014 International Conference on Soft Computing and Machine Intelligence ◽

10.1109/iscmi.2014.15 ◽

2014 ◽

Author(s):

Mohit Mishraa ◽

Utkarsh Chaturvedib ◽

K.K. Shukla

Keyword(s):

Heuristic Algorithm ◽

Geometry Optimization ◽

Molecular Geometry ◽

Integer Factorization ◽

Factorization Problem ◽

Molecular Geometry Optimization ◽

Integer Factorization Problem

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Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate

Journal of Chemical Theory and Computation ◽

10.1021/ct100214x ◽

2010 ◽

Vol 6 (7) ◽

pp. 2034-2039 ◽

Author(s):

Wenkel Liang ◽

Haitao Wang ◽

Jane Hung ◽

Xiaosong Li ◽

Michael J. Frisch

Keyword(s):

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization

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O(N3) scaling of two‐electron integrals during molecular geometry optimization

The Journal of Chemical Physics ◽

10.1063/1.467065 ◽

1994 ◽

Vol 100 (9) ◽

pp. 6562-6569 ◽

Author(s):

Irina V. Ionova ◽

Emily A. Carter

Keyword(s):

Geometry Optimization ◽

Molecular Geometry ◽

Molecular Geometry Optimization

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