Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N 2H+, NO2+, and C2H 2

Journal of Chemical Physics

Volumn 133, Issue 24, 2010, Pages

  Huang, Xinchuan ^a   Valeev, Edward F ^b   Lee, Timothy J ^c  

^a SETI INSTITUTE   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^c NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASTRONOMICAL OBSERVATION; BASIS SETS; CCSD; CONVENTIONAL METHODS; ELECTRONIC ENERGIES; EXTRAPOLATION METHODS; FUTURE LABORATORY; HIGH PRECISION; HIGH RESOLUTION; HIGHER ORDER CORRELATION; ISOTOPOLOGUES; MACHINE PRECISION; MATRIX; MULTIPLE BONDS; QUALITY OF RESULTS; QUARTIC FORCE FIELDS; ROTATIONAL CONSTANTS; SPECTROSCOPIC CONSTANTS; SPECTROSCOPIC DATA; THEORETICAL VALUES; VIBRATIONAL FREQUENCIES;

ELECTRONIC STRUCTURE;

EXTRAPOLATION;

EID: 78650900319     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3506341     Document Type: Article

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