CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals

Journal of Chemical Physics

Volumn 144, Issue 6, 2016, Pages

  Červinka, Ctirad ^a   Fulem, Michal ^a,b   Růžička, Květoslav ^a  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; ITERATIVE METHODS; MOLECULAR CRYSTALS; SUBLIMATION;

BENCHMARK CALCULATIONS; DOMINANT CONTRIBUTIONS; ELECTRONIC CORRELATION; FRAGMENT-BASED METHODS; LATTICE ENERGY CALCULATIONS; PAIR INTERACTION ENERGIES; PERCENTAGE DEVIATION; SUBLIMATION ENTHALPY;

LATTICE THEORY;

EID: 84958780765     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4941055     Document Type: Article

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