PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals (Q6160300)
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scientific article; zbMATH DE number 7683644
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| English | PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals |
scientific article; zbMATH DE number 7683644 |
Statements
PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals (English)
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9 May 2023
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numerical atomic orbitals
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dominant product basis
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time-dependent density functional theory
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iterative algorithm
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0.7803142070770264
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0.778314471244812
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0.7558073997497559
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0.7149969339370728
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0.7071653008460999
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