Benchmarking coupled cluster methods on singlet excited states of nucleobases

Journal of Molecular Modeling

Volumn 20, Issue 11, 2014, Pages 1-8

  Kánnár, Dániel ^a   Szalay, Péter G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

CC2; CC3; CCSD; Coupled cluster methods; Excitation energies; Nucleobases

Indexed keywords

ADENINE; CYTOSINE; NUCLEIC ACID BASE; THYMINE; URACIL; PURINE; PURINE DERIVATIVE; PYRIMIDINE DERIVATIVE;

ARTICLE; CALCULATION; ERROR; EXCITATION; NUCLEIC ACID ANALYSIS; QUALITY CONTROL; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; ENERGY TRANSFER; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION;

ADENINE; COMPUTER SIMULATION; CYTOSINE; ENERGY TRANSFER; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PURINES; PYRIMIDINES; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP; THYMINE; URACIL;

EID: 84912073631     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2503-2     Document Type: Article

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