ArticleThe Journal of chemical physics2017
Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx).
Article in The Journal of chemical physics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Scalable Correlated Local Approaches for Computing Valence and Core-Level Ionization Energies in Large Molecules.Journal of chemical theory and computation · 2026Article
- Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.The journal of physical chemistry. A · 2024Article
- Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions.The journal of physical chemistry. A · 2024Article
- Triplet Excited States with Multilevel Coupled Cluster Theory.Journal of chemical theory and computation · 2023Article
- Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.Journal of chemical theory and computation · 2022Article
- Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.Journal of chemical theory and computation · 2021Article
- Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.Journal of chemical theory and computation · 2020Article
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Authors and funding
2 authors.
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Abstract
We present a new framework for calculating coupled cluster (CC) excitation energies at a reduced computational cost. It relies on correlated natural transition orbitals (NTOs), denoted CIS(D')-NTOs, which are obtained by diagonalizing generalized hole and particle density matrices determined from configuration interaction singles (CIS) information and additional terms that represent correlation effects. A transition-specific reduced orbital space is determined based on the eigenvalues of the CIS(D')-NTOs, and a standard CC excitation energy calculation is then performed in that reduced orbital space. The new method is denoted CorNFLEx (Correlated Natural transition orbital Framework for Low-scaling Excitation energy calculations). We calculate second-order approximate CC singles and doubles (CC2) excitation energies for a test set of organic molecules and demonstrate that CorNFLEx yields excitation energies of CC2 quality at a significantly reduced computational cost, even for relatively small systems and delocalized electronic transitions. In order to illustrate the potential of the method for large molecules, we also apply CorNFLEx to calculate CC2 excitation energies for a series of solvated formamide clusters (up to 4836 basis functions).
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